Information card for entry 2102676

Structure parameters

• Chemical name: ethyl propionate
• Formula: C5 H10 O2
• Calculated formula: C5 H10 O2
• SMILES: O(C(=O)CC)CC
• Title of publication: <i>In-situ</i> high-pressure study of the ordered phase of ethyl propionate
• Authors of publication: Roman Gajda; Andrzej Katrusiak
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: 111 - 117
• a: 4.9347 ± 0.001 Å
• b: 9.4163 ± 0.0019 Å
• c: 11.321 ± 0.002 Å
• α: 90°
• β: 97.39 ± 0.03°
• γ: 90°
• Cell volume: 521.68 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1121
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.2482
• Weighted residual factors for all reflections included in the refinement: 0.2704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.249
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No