Information card for entry 4029749

Structure parameters

• Formula: C16 H11 N O3
• Calculated formula: C16 H11 N O3
• SMILES: c12C(=O)C(=CC(=O)c1cccc2)Nc1ccc(cc1)O
• Title of publication: Variations in product in reactions of naphthoquinone with primary amines.
• Authors of publication: Singh, Marjit W.; Karmakar, Anirban; Barooah, Nilotpal; Baruah, Jubaraj B.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2007
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 10
• a: 3.8313 ± 0.0005 Å
• b: 12.5135 ± 0.0018 Å
• c: 14.2512 ± 0.0019 Å
• α: 112.212 ± 0.009°
• β: 93.326 ± 0.011°
• γ: 93.864 ± 0.011°
• Cell volume: 628.52 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1295
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No