Information card for entry 7107988

Structure parameters

• Formula: C25 H22 N2 O2 S
• Calculated formula: C25 H22 N2 O2 S
• SMILES: c1cccc2cc(ccc12)[C@@H]1[C@H]([C@@H](c2c(cccc2)S1)O)C(=O)n1c(cc(C)n1)C
• Title of publication: Organocatalytic asymmetric domino sulfa-Michael-aldol reactions of 2-mercaptobenzaldehyde with alpha,beta-unsaturated N-acylpyrazoles for the construction of thiochromane
• Authors of publication: Xiu-Qin Dong; Xin Fang; Hai-Yan Tao; Chun-Jiang Wang; Xiang Zhou
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7238
• a: 5.8585 ± 0.001 Å
• b: 11.5282 ± 0.0019 Å
• c: 30.948 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2090.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0515
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No