Information card for entry 7114735

Structure parameters

• Formula: C28 H47 N O2
• Calculated formula: C28 H47 N O2
• SMILES: O[C@H]1[C@@H]2[C@H](N[C@]3([C@@H]1C(=CC3)C(C)(C)C)C(C)(C)C)[C@H](C=C2C(C)(C)C)C(=O)C(C)(C)C
• Title of publication: Photochemical behavior of 2,5-di-tert-butyl-3H-azepine: unexpected formation of a dicyclopenta[b,e]pyridine derivative and a cis,cis-cyclodeca-1,6-diene derivative
• Authors of publication: Satake, Kyosuke; Tawada, Yuko; Takami, Shizuka; Kimura, Masaru
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 15
• Pages of publication: 1382
• a: 11.4 ± 0.002 Å
• b: 21.835 ± 0.006 Å
• c: 10.935 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2721.9 ± 1.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.164
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for all reflections: 0.178
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections: 1.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No