Information card for entry 2004203

Structure parameters

• Formula: C30 H48 N2 O
• Calculated formula: C30 H48 N2 O
• SMILES: O=C(N1C=C(C=C[C@H]([C@@H]1C1=NC=C(C=C[C@@H]1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C.O=C(N1C=C(C=C[C@@H]([C@H]1C1=NC=C(C=C[C@H]1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C
• Title of publication: <i>N</i>-Acetyl-3,6-di-<i>tert</i>-butyl-2-(3,6-di-<i>tert</i>-butyl-3<i>H</i>-azepin-2-yl)-2,3-dihydro-1<i>H</i>-azepine
• Authors of publication: Satake, K.; Hattori, T.; Kimura, M.; Kashino, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2707 - 2710
• a: 12.421 ± 0.008 Å
• b: 12.67 ± 0.007 Å
• c: 18.45 ± 0.009 Å
• α: 90°
• β: 95.48 ± 0.05°
• γ: 90°
• Cell volume: 2890 ± 3 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.03
• Goodness-of-fit parameter for significantly intense reflections: 1.33
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No