Information card for entry 1513316

Structure parameters

• Formula: C32 H32 N O3 P
• Calculated formula: C32 H32 N O3 P
• SMILES: P(=O)(OCC)(OCC)N(c1ccc(C)cc1)C(=C=C(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Preparation of Allenephosphoramide and Its Utility in the Preparation of 4,9-Dihydro-2H-benzo[f]isoindoles
• Authors of publication: Yin, Guangwei; Zhu, Yuanxun; Zhang, Li; Lu, Ping; Wang, Yanguang
• Journal of publication: Organic Letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 940 - 943
• a: 42.662 ± 0.005 Å
• b: 9.5733 ± 0.0006 Å
• c: 33.755 ± 0.004 Å
• α: 90°
• β: 125.507 ± 0.017°
• γ: 90°
• Cell volume: 11222 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1245
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1501944
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No