Information card for entry 4025572

Structure parameters

• Chemical name: Methyl 2-methyl-3-phenyldibenzo[b,f]pyrrolo[1,2-d] [1,4]oxazepine-1-carboxylate
• Formula: C25 H19 N O3
• Calculated formula: C25 H19 N O3
• SMILES: O1c2c(n3c(c4c1cccc4)c(c(c3c1ccccc1)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: 9.4926 ± 0.0004 Å
• b: 9.8488 ± 0.0004 Å
• c: 10.979 ± 0.0005 Å
• α: 99.202 ± 0.01°
• β: 109.385 ± 0.01°
• γ: 92.414 ± 0.01°
• Cell volume: 950.78 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• 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