Information card for entry 7205103

Structure parameters

• Formula: C14 H15 Cl N2 O3
• Calculated formula: C14 H15 Cl N2 O3
• SMILES: N1C(=O)NC(=C(C(=O)OCC)C1c1ccc(Cl)cc1)C
• Title of publication: Insights into conformational and packing features in a series of aryl substituted ethyl-6-methyl-4-phenyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates
• Authors of publication: Nayak, Susanta K.; Venugopala, K. N.; Chopra, Deepak; Row, T. N. Guru
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 591
• a: 12.7632 ± 0.0003 Å
• b: 7.329 ± 0.0002 Å
• c: 29.7055 ± 0.001 Å
• α: 90°
• β: 93.705 ± 0.002°
• γ: 90°
• Cell volume: 2772.89 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No