Information card for entry 4132689

Structure parameters

• Formula: C20 H24 Cl N O3
• Calculated formula: C20 H24 Cl N O3
• SMILES: ClC[C@@]1([C@@]2(c3c4c(N(C(=O)OC(C)(C)C)C[C@H]4CC2=O)ccc3)C1)C
• Title of publication: Concise Synthesis of (-)-Cycloclavine and (-)-5- epi-Cycloclavine via Asymmetric C-C Activation.
• Authors of publication: Deng, Lin; Chen, Mengqing; Dong, Guangbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 30
• Pages of publication: 9652 - 9658
• a: 9.2522 ± 0.0008 Å
• b: 10.3247 ± 0.0009 Å
• c: 19.5321 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1865.8 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No