Information card for entry 8103333

Structure parameters

• Formula: C14 H13 N O3
• Calculated formula: C14 H13 N O3
• SMILES: c1(ccccc1)[C@@H]1COC(=O)[C@H](C)N1C(=O)C#C
• Title of publication: Crystal structure of N-propynoyl-(5R)-3-methyl-5-phenylmorpholin-2-one, C14H13NO3
• Authors of publication: Min-Dong Chen; Junfeng Wang; Bo Xiao; Xuan Gong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 2
• Pages of publication: 199
• a: 6.5399 ± 0.0004 Å
• b: 6.7787 ± 0.0004 Å
• c: 25.943 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1150.11 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0454
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No