Information card for entry 4031871

Structure parameters

• Formula: C16 H10 N2 O3
• Calculated formula: C16 H10 N2 O3
• SMILES: O=C1NC2(O)C(=Nc3ccccc13)c1c(cccc1)C2=O
• Title of publication: A Serendipitous Synthesis of 11a-Hydroxy-11,11a-dihydrobenzo[e]indeno[2,1-b][1,4]diazepine-10,12-dione Derivatives by Condensation of 2-Aminobenzamides with Ninhydrin in Water.
• Authors of publication: Devi, Rajkumari Vijilata; Garande, Ashok M.; Maity, Dilip K.; Bhate, Prakash M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 4
• Pages of publication: 1689 - 1695
• a: 5.0458 ± 0.0008 Å
• b: 19.062 ± 0.003 Å
• c: 12.879 ± 0.002 Å
• α: 90°
• β: 98.003 ± 0.003°
• γ: 90°
• Cell volume: 1226.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.1192
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No