Information card for entry 7159744

Structure parameters

• Formula: C23 H16 Br N3 O2
• Calculated formula: C23 H16 Br N3 O2
• SMILES: Brc1cc2C3(Oc4c(c5n(C3)c3ccccc3n5)cccc4)C(=O)N(c2cc1)C
• 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: 8.8245 ± 0.0007 Å
• b: 12.584 ± 0.001 Å
• c: 17.05 ± 0.0014 Å
• α: 78.499 ± 0.002°
• β: 83.899 ± 0.002°
• γ: 89.971 ± 0.002°
• Cell volume: 1844.4 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No