Information card for entry 4029744

Structure parameters

• Formula: C16 H12 N2 O2
• Calculated formula: C16 H12 N2 O2
• SMILES: N(C1=CC(=O)c2c(cccc2)C1=O)Cc1cccnc1
• 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: 4.3029 ± 0.0008 Å
• b: 12.249 ± 0.002 Å
• c: 23.927 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1261.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1538
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No