Information card for entry 1519549

Structure parameters

• Formula: C18 H16 N2 O6
• Calculated formula: C18 H16 N2 O6
• SMILES: C1(=C(C(=O)C=C2C1=Nc1c(cccc1O2)C(=O)OCC)N)C(=O)OCC
• Title of publication: 2-Amino-3-oxo-3H-Phenoxazine-1,9-dicarboxylic acid diethyl ester
• Authors of publication: Davies, David B.; Coles, Simon J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2003
• Pages of publication: 137
• a: 10.9384 ± 0.0003 Å
• b: 8.297 ± 0.0002 Å
• c: 17.3097 ± 0.0005 Å
• α: 90°
• β: 96.667 ± 0.002°
• γ: 90°
• Cell volume: 1560.33 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No