Information card for entry 8105688

Structure parameters

• Formula: C15 H15 N O3
• Calculated formula: C15 H15 N O3
• SMILES: c12ccc(cc1cc(c(=O)o2)C(=O)N1CCCC1)C
• Title of publication: Crystal structure of 6-methyl-3-(pyrrolidine-1-carbonyl)-2H-chromen-2-one, C15H15N1O3
• Authors of publication: Wang, Jie; Luo, Li-Sha; Deng, Yu-Cong; Li, Zhong-Chao; Peng, Da-Yong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 3
• Pages of publication: 331 - 333
• a: 7.1053 ± 0.0011 Å
• b: 8.3014 ± 0.0012 Å
• c: 11.0297 ± 0.0016 Å
• α: 85.81 ± 0.002°
• β: 79.896 ± 0.002°
• γ: 87.055 ± 0.002°
• Cell volume: 638.28 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No