Information card for entry 1565141

Structure parameters

• Formula: C29 H30 Cl O4 P
• Calculated formula: C29 H30 Cl O4 P
• SMILES: Clc1ccc2c(c1)c(=O)c(P(=O)(OCC)OCC)c(c1c2ccc(c1)C(C)(C)C)c1ccccc1
• Title of publication: Dibenzocycloheptanones construction through a removable P-centered radical: Synthesis of allocolchicine analogues
• Authors of publication: Zhang, Yan; Cai, Zhenzhi; Struwe, Julia; Ma, Chanchan; Zhu, Gangguo; Liao, Xinyi; Xu, Min; Ackermann, Lutz
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 12.1391 ± 0.0008 Å
• b: 13.8283 ± 0.0009 Å
• c: 17.2219 ± 0.001 Å
• α: 90°
• β: 110.584 ± 0.002°
• γ: 90°
• Cell volume: 2706.4 ± 0.3 ų
• Cell temperature: 176 ± 2 K
• Ambient diffraction temperature: 176 ± 2 K
• Number of distinct elements: 5
• 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: 0.0785
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.2014
• Weighted residual factors for all reflections included in the refinement: 0.2179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No