Information card for entry 2004970

Structure parameters

• Formula: C12 H14 N2 O4
• Calculated formula: C12 H14 N2 O4
• SMILES: C1CC(O)c2nc3ccc(OC)cc3c(=O)n12.O
• Title of publication: 7-Methoxyvasicinone Hydrate
• Authors of publication: Magotra, D. K.; Gupta, V. K.; Rajnikant; Goswami, K. N.; Thappa, R. K.; Agarwal, S. G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1491 - 1493
• a: 7.63 ± 0.001 Å
• b: 35.156 ± 0.005 Å
• c: 8.505 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2281.4 ± 0.5 ų
• Cell temperature: 293 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 significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.149
• Goodness-of-fit parameter for significantly intense reflections: 0.703
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No