Information card for entry 2105688

Structure parameters

• Chemical name: 3-(1-amino-ethylidene)-2-methoxy-2-oxo-2,3-dihydro-2λ^5^-benzo[e][1,2] oxaphosphinin-4-one
• Formula: C11 H12 N O4 P
• Calculated formula: C11 H12 N O4 P
• SMILES: C\1(=C(N)\C)C(=O)c2c(O[P@@]1(=O)OC)cccc2
• Title of publication: Charge density distribution of 3-(1-aminoethylidene)-2-methoxy-2-oxo-2,3-dihydro-2λ^5^-benzo[<i>e</i>][1,2]oxaphosphinin-4-one
• Authors of publication: Małecka, Magdalena; Mondal, Swastik; van Smaalen, Sander; Paulmann, Carsten
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: 621 - 628
• a: 9.2532 ± 0.001 Å
• b: 10.1555 ± 0.0016 Å
• c: 12.661 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1189.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.018
• Residual factor for significantly intense reflections: 0.015
• Weighted residual factors for all reflections included in the refinement: 0.017
• RFsqd: 0.023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.372
• Diffraction radiation wavelength: 0.6 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No