Information card for entry 7155606

Structure parameters

• Formula: C22 H13 N3 O
• Calculated formula: C22 H13 N3 O
• SMILES: c12ccccc1nc1c(c3c(c4c(cccc4)O1)[nH]c1c3cccc1)n2
• Title of publication: FeCl3 catalysed 7-membered ring formation in a single pot: a new route to indole-fused oxepines/azepines and their cytotoxic activity
• Authors of publication: Kota, Shiva Kumar; Meesa, Siddi Ramulu; Rajesham, Bandari; Kumar, Naikawadi Praveen; voora, vani; Kancha, Rama Krishna
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 14.2849 ± 0.0004 Å
• b: 11.9116 ± 0.0004 Å
• c: 19.8778 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3382.33 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No