Information card for entry 7131638

Structure parameters

• Formula: C25 H21 Cl N2 O3 S
• Calculated formula: C25 H21 Cl N2 O3 S
• SMILES: Clc1ccc2NC(=O)n3c(c2c1)c(c1c3cccc1)C(=O)c1ccc(cc1)C.S(=O)(C)C
• Title of publication: Ring expansion and fused cyclization catalysis to construct indoloquinazolinones with functionalization.
• Authors of publication: Baidya, Ramlal; Das, Prasenjit; Pratihar, Pintu; Maiti, Dilip K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 51
• Pages of publication: 7978 - 7981
• a: 10.012 ± 0.006 Å
• b: 10.023 ± 0.008 Å
• c: 11.978 ± 0.006 Å
• α: 94.38 ± 0.06°
• β: 109.83 ± 0.06°
• γ: 93.94 ± 0.06°
• Cell volume: 1121.7 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.2164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No