Information card for entry 4025566

Structure parameters

• Chemical name: Dimethyl (3RS,13bSR)-3-phenyl- 3,13b-dihydrodibenzo[b,f]pyrrolo[1,2-d] [1,4]oxazepine-1,2-dicarboxylate
• Formula: C26 H21 N O5
• Calculated formula: C26 H21 N O5
• SMILES: O1c2c(N3[C@@H](c4c1cccc4)C(=C([C@H]3c1ccccc1)C(=O)OC)C(=O)OC)cccc2.O1c2c(N3[C@H](c4c1cccc4)C(=C([C@@H]3c1ccccc1)C(=O)OC)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: 21.7182 ± 0.0005 Å
• b: 9.3588 ± 0.0002 Å
• c: 22.1212 ± 0.0005 Å
• α: 90°
• β: 112.81 ± 0.02°
• γ: 90°
• Cell volume: 4144.6 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1198
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No