Information card for entry 1501948

Structure parameters

• Formula: C49 H37 N O
• Calculated formula: C49 H37 N O
• SMILES: OC1(c2c(C(c3ccccc3)(c3ccccc3)c3c1c(n(c3c1ccccc1)c1ccc(cc1)C)c1ccccc1)cccc2)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: 12.3332 ± 0.0006 Å
• b: 12.9665 ± 0.0009 Å
• c: 13.9933 ± 0.0008 Å
• α: 100.449 ± 0.005°
• β: 111.684 ± 0.005°
• γ: 112.065 ± 0.005°
• Cell volume: 1789 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0917
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No