Information card for entry 7157449

Structure parameters

• Formula: C25 H20 Cl N O3 S
• Calculated formula: C25 H20 Cl N O3 S
• SMILES: S(=O)(=O)(N1c2ccccc2[C@H]2[C@@H]([C@H]2C1=C)C(=O)c1ccccc1Cl)c1ccc(cc1)C.S(=O)(=O)(N1c2ccccc2[C@@H]2[C@H]([C@@H]2C1=C)C(=O)c1ccccc1Cl)c1ccc(cc1)C
• Title of publication: Synthesis of methylene cyclopropane-fused chromenes and dihydroquinolines by sequential [4 + 2]- and [1 + 2]-annulation.
• Authors of publication: Lu, Tianyu; Zhang, Xuange; Miao, Zhiwei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 3303 - 3311
• a: 13.132 ± 0.003 Å
• b: 8.2538 ± 0.0017 Å
• c: 20.537 ± 0.004 Å
• α: 90°
• β: 105.43 ± 0.03°
• γ: 90°
• Cell volume: 2145.8 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.0491
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No