Information card for entry 8106337

Structure parameters

• Formula: C15 H11 Cl N2 O2
• Calculated formula: C15 H11 Cl N2 O2
• SMILES: N#CC1=C(N)OC2=C(C1c1ccc(cc1)Cl)C(=O)CC2
• Title of publication: Crystal structure of 2-amino-5-oxo-4-(4-chloro-phenyl)-4,5,6,7-tetrahydro-cyclopenta[b]pyran-3-carbonitrile, C15H11ClN2O2
• Authors of publication: Li, Da; Zhou, Yan; Zhong, Wei; Peng, Ling
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 5
• Pages of publication: 899 - 900
• a: 12.955 ± 0.007 Å
• b: 10.425 ± 0.007 Å
• c: 20.149 ± 0.013 Å
• α: 90°
• β: 102.415 ± 0.014°
• γ: 90°
• Cell volume: 2658 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No