Information card for entry 1514256

Structure parameters

• Common name: 13214z
• Formula: C20 H18 Cl N O4 S
• Calculated formula: C20 H18 Cl N O4 S
• SMILES: Clc1cc2[C@@]3(O)[C@@H](N(S(=O)(=O)c4ccc(cc4)C)c2cc1)[C@@H]1O[C@@H](C=C1)C3.Clc1cc2[C@]3(O)[C@H](N(S(=O)(=O)c4ccc(cc4)C)c2cc1)[C@H]1O[C@H](C=C1)C3
• Title of publication: An Approach to Cyclohepta[b]indoles through an Allenamide (4 + 3) Cycloaddition-Grignard Cyclization-Chugaev Elimination Sequence.
• Authors of publication: He, Shuzhong; Hsung, Richard P; Presser, William R; Ma, Zhi-Xiong; Haugen, Bryan J
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 2180 - 2183
• a: 9.8687 ± 0.0009 Å
• b: 12.9702 ± 0.0011 Å
• c: 29.514 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3777.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No