Information card for entry 2242209

Structure parameters

• Chemical name: 3-Methyl-6-[(propynyloxy)methyl]-1,4-dioxane-2,5-dione
• Formula: C9 H10 O5
• Calculated formula: C9 H10 O5
• SMILES: O1C(=O)[C@@H](OC(=O)[C@H]1C)COCC#C.O1C(=O)[C@H](OC(=O)[C@@H]1C)COCC#C
• Title of publication: Synthesis and characterization of 3-methyl-6-[(propynyloxy)methyl]-1,4-dioxane-2,5-dione
• Authors of publication: Elkin, Igor; Maris, Thierry; Hildgen, Patrice
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 1044 - 1047
• a: 6.9774 ± 0.0005 Å
• b: 6.8273 ± 0.0005 Å
• c: 19.4895 ± 0.0014 Å
• α: 90°
• β: 95.804 ± 0.003°
• γ: 90°
• Cell volume: 923.66 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0773
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes