Information card for entry 8103332

Structure parameters

• Formula: C13 H11 N O3
• Calculated formula: C13 H11 N O3
• SMILES: c1(ccccc1)[C@H]1COC(=O)CN1C(=O)C#C
• Title of publication: Crystal structure of N-propynoyl-(5R)-5-phenylmorpholin-2-one, C13H11NO3
• Authors of publication: Min-Dong Chen; 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: 103
• a: 6.5367 ± 0.0004 Å
• b: 7.4475 ± 0.0005 Å
• c: 11.7459 ± 0.0007 Å
• α: 90°
• β: 90.288 ± 0.005°
• γ: 90°
• Cell volume: 571.81 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No