Information card for entry 4025569

Structure parameters

• Chemical name: Methyl (3RS,13bRS)-2-methyl-3-phenyl-3,13b-dihydrodibenzo[b,f] pyrrolo[1,2-d][1,4]oxazepine-1-carboxylate
• Formula: C25 H21 N O3
• Calculated formula: C25 H21 N O3
• SMILES: O1c2c(N3[C@H](c4c1cccc4)C(=C([C@@H]3c1ccccc1)C)C(=O)OC)cccc2.O1c2c(N3[C@@H](c4c1cccc4)C(=C([C@H]3c1ccccc1)C)C(=O)OC)cccc2
• Title of publication: Stereoselective Cycloaddition of Dibenzoxazepinium Ylides to Acetylenes and Fullerene C60. Conformational Behavior of 3-Aryldibenzo[b,f]pyrrolo[1,2-d][1,4]oxazepine Systems
• Authors of publication: Alexander F. Khlebnikov; Mikhail S. Novikov; Petr P. Petrovskii; Alexander S. Konev; Dmitrii S. Yufit; Stanislav I. Selivanov; Holm Frauendorf
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5211 - 5215
• a: 11.8716 ± 0.0005 Å
• b: 15.0615 ± 0.0006 Å
• c: 10.6577 ± 0.0004 Å
• α: 90°
• β: 97.23 ± 0.02°
• γ: 90°
• Cell volume: 1890.49 ± 0.16 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1542
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No