The whole mol-ecule of the title compound, C27H26N2O2, is generated by twofold rotational symmetry, with the central C atom of the pentyl chain located on the twofold rotation axis. ??3146 parametersmin = ?0.14 e ??30 restraintsExtinction correction: (Sheldrick, 2015), Fc*=kFc[1+0.001xFc23/sin(2)]-1/4Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.033 (7) View it in a separate window Special details Geometry. All e.s.d.’s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.’s are taken into account individually in the estimation of e.s.d.’s in distances, angles and torsion angles; correlations between e.s.d.’s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.’s is used for estimating e.s.d.’s involving l.s. planes. View it in a separate window Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (?2) xyzUiso*/UeqOcc. (<1)O10.14942 (5)0.8929 (2)?0.10611 (10)0.0508 (4)N10.13436 (6)0.5012 (3)0.05060 (12)0.0436 (4)H1N0.1201 (8)0.643 (4)?0.0110 (19)0.080 (6)*C10.21054 (7)0.8695 (3)?0.07692 (14)0.0412 (4)C20.25371 (8)1.0411 (3)?0.13960 (15)0.0497 (5)H20.23641.1708?0.20220.060*C30.31790 (9)1.0235 (3)?0.11224 (17)0.0546 (5)H30.34461.1413?0.15620.065*C40.34731 (8)0.8329 (3)?0.01900 (15)0.0469 (4)C50.41450 (8)0.8204 (4)0.00866 (18)0.0612 (5)H50.44070.9383?0.03620.073*C60.44291 (8)0.6423 (4)0.09873 (19)0.0632 (5)H60.48840.63650.11690.076*C70.40413 (8)0.4698 (4)0.16322 (18)0.0589 (5)H70.42350.34460.22580.071*C80.33846 (7)0.4769 (3)0.13821 (16)0.0508 (5)H80.31320.35660.18410.061*C90.30745 (7)0.6580 (3)0.04622 (14)0.0403 (4)C100.23834 (7)0.6743 (3)0.01610 (13)0.0377 (4)C110.19669 (7)0.4956 (3)0.07450 (14)0.0405 (4)H110.21520.36350.13480.049*C120.09067 (7)0.3217 (3)0.11165 (15)0.0440 (4)H12A0.11590.19030.16990.053*H12B0.06440.20830.04720.053*C130.04669 (7)0.4962 (3)0.18441 (15)0.0454 (4)H13A0.02190.62810.12570.054*H13B0.07330.61000.24820.054*C140.00000.3185 (4)0.25000.0449 (6)H14A?0.02470.19560.18710.054*0.5H14B0.02470.19550.31290.054*0.5 View it in a separate window Atomic displacement parameters (?2) U11U22U33U12U13U23O10.0484 (7)0.0583 (7)0.0443 (7)0.0043 (5)?0.0014 (5)0.0039 (5)N10.0412 (8)0.0500 (8)0.0395 (8)0.0013 XI-006 (6)0.0038 (6)0.0011 (6)C10.0460 (9)0.0454 (9)0.0314 (8)0.0001 (7)0.0015 (7)?0.0083 (7)C20.0615 (12)0.0473 (9)0.0399 (10)?0.0025 (8)0.0040 Mouse monoclonal to TBL1X (8)0.0025 (7)C30.0581 (11)0.0563 (10)0.0504 (11)?0.0114 (8)0.0112 (9)0.0009 (8)C40.0462 (10)0.0501 (10)0.0442 (10)?0.0049 (8)0.0049 (7)?0.0107 (8)C50.0470 (11)0.0745 (12)0.0629 (12)?0.0127 (9)0.0096 (9)?0.0054 (10)C60.0395 (10)0.0817 (13)0.0674 (13)?0.0006 (9)0.0010 (9)?0.0129 (11)C70.0472 (10)0.0683 (12)0.0587 (12)0.0052 (9)?0.0051 (9)?0.0027 (9)C80.0434 (10)0.0578 (10)0.0501 (11)0.0005 (8)0.0008 (8)?0.0002 (8)C90.0416 (9)0.0435 (9)0.0356 (9)?0.0006 (7)0.0042 (7)?0.0103 (7)C100.0402 (8)0.0405 (8)0.0322 (8)?0.0008 (7)0.0038 (7)?0.0059 (6)C110.0407 (9)0.0446 (9)0.0352 (9)0.0049 (7)?0.0002 (7)?0.0047 (7)C120.0405 (9)0.0463 (9)0.0450 (10)?0.0027 (7)0.0035 (7)?0.0002 (7)C130.0415 (9)0.0479 (9)0.0467 (10)?0.0006 (7)0.0049 (7)0.0007 (7)C140.0375 (12)0.0466 (12)0.0502 (14)0.0000.0023 (10)0.000 View it in a separate window Geometric parameters (?, o) O1C11.2858 (17)C7C81.369 (2)N1C111.2999 XI-006 (19)C7H70.9500N1C121.4551 (19)C8C91.408 (2)N1H1N0.96 (2)C8H80.9500C1C101.433 (2)C9C101.447 (2)C1C21.435 (2)C10C111.410 (2)C2C31.344 (2)C11H110.9500C2H20.9500C12C131.515 (2)C3C41.432 (2)C12H12A0.9900C3H30.9500C12H12B0.9900C4C51.404 (2)C13C141.5191 (18)C4C91.413 (2)C13H13A0.9900C5C61.365 (3)C13H13B0.9900C5H50.9500C14C13i1.5190 (18)C6C71.388 (3)C14H14A0.9900C6H60.9500C14H14B0.9900C11N1C12124.46 (14)C8C9C4116.82 (14)C11N1H1N112.0 (11)C8C9C10123.95 (14)C12N1H1N123.5 (11)C4C9C10119.23 (14)O1C1C10122.62 (14)C11C10C1118.19 (14)O1C1C2119.85 (14)C11C10C9121.36 (14)C10C1C2117.52 (14)C1C10C9120.43 (13)C3C2C1121.89 (16)N1C11C10123.79 (14)C3C2H2119.1N1C11H11118.1C1C2H2119.1C10C11H11118.1C2C3C4122.09 (16)N1C12C13110.97 (12)C2C3H3119.0N1C12H12A109.4C4C3H3119.0C13C12H12A109.4C5C4C9120.18 (16)N1C12H12B109.4C5C4C3120.99 (16)C13C12H12B109.4C9C4C3118.83 XI-006 (15)H12AC12H12B108.0C6C5C4121.37 (17)C12C13C14113.06 (12)C6C5H5119.3C12C13H13A109.0C4C5H5119.3C14C13H13A109.0C5C6C7118.82 (17)C12C13H13B109.0C5C6H6120.6C14C13H13B109.0C7C6H6120.6H13AC13H13B107.8C8C7C6121.16 (18)C13iC14C13112.58 (17)C8C7H7119.4C13iC14H14A109.1C6C7H7119.4C13C14H14A109.1C7C8C9121.65 (16)C13iC14H14B109.1C7C8H8119.2C13C14H14B109.1C9C8H8119.2H14AC14H14B107.8O1C1C2C3?179.92 (15)C3C4C9C100.6 (2)C10C1C2C3?0.6 (2)O1C1C10C112.0 (2)C1C2C3C40.0 (3)C2C1C10C11?177.25 (12)C2C3C4C5?179.42 (16)O1C1C10C9?179.47 (13)C2C3C4C90.0 (2)C2C1C10C91.2 (2)C9C4C5C6?0.4 (3)C8C9C10C11?3.1 (2)C3C4C5C6179.02 (17)C4C9C10C11177.16 (13)C4C5C6C70.4 (3)C8C9C10C1178.51 (14)C5C6C7C8?0.3 (3)C4C9C10C1?1.3 (2)C6C7C8C90.2 (3)C12N1C11C10?178.86 (13)C7C8C9C4?0.2 (2)C1C10C11N1?1.3 (2)C7C8C9C10?179.94 (15)C9C10C11N1?179.82 (13)C5C4C9C80.3 (2)C11N1C12C13117.93 (15)C3C4C9C8?179.15 (13)N1C12C13C14179.96 (11)C5C4C9C10?179.95 (14)C12C13C14C13i?176.30 (15) View it in a XI-006 separate window XI-006 Symmetry code: (i) ?x, y, ?z+1/2. Hydrogen-bond geometry (?, o) DHADHHADADHAN1H1NO10.96 (2)1.72 (2)2.5437 (17)141.3 (16)C12H12AO1ii0.992.453.2871 (19)142 View it in a separate window Symmetry code: (ii) x, ?y+1, z+1/2..