Information card for entry 2011469

Structure parameters

• Formula: C9 H10 N2 O2
• Calculated formula: C9 H10 N2 O2
• SMILES: O=C(N)C(C(=O)N)c1ccccc1
• Title of publication: 2-Phenylmalonamide
• Authors of publication: Sakamoto, Jun; Nakagawa, Takashi; Kanehisa, Nobuko; Kai, Yasushi; Katsura, Masahiro
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: e485 - e486
• a: 9.079 ± 0.002 Å
• b: 7.555 ± 0.002 Å
• c: 13.015 ± 0.002 Å
• α: 90°
• β: 104.1 ± 0.01°
• γ: 90°
• Cell volume: 865.8 ± 0.3 ų
• Cell temperature: 296.2 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 significantly intense reflections: 0.0378
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes