Information card for entry 7159745

Structure parameters

• Formula: C28 H22 N2 O3.97 S0.98
• Calculated formula: C28 H22 N2 O3.966 S0.983
• Title of publication: Synthesis of benzimidazole-fused 1,4-benzoxazepines and benzosultams spiro-connected to a 2-oxindole core <i>via</i> a tandem epoxide-opening/S_NAr approach.
• Authors of publication: Gogoi, Abhijit; Mukhopadhyay, Subhamoy; Chouhan, Raju; Das, Sajal Kumar
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 2
• Pages of publication: 353 - 363
• a: 11.3157 ± 0.0015 Å
• b: 17.7 ± 0.003 Å
• c: 12.6167 ± 0.0018 Å
• α: 90°
• β: 111.045 ± 0.004°
• γ: 90°
• Cell volume: 2358.4 ± 0.6 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.1113
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No