Information card for entry 2201779

Structure parameters

• Chemical name: 5-Cyano-7-methoxy-2,2-dimethyl-4-oxochroman-6-yl acetate
• Formula: C15 H15 N O5
• Calculated formula: C15 H15 N O5
• SMILES: O1C(CC(=O)c2c(c(c(cc12)OC)OC(=O)C)C#N)(C)C
• Title of publication: 5-Cyano-7-methoxy-2,2-dimethyl-4-oxochroman-6-yl acetate
• Authors of publication: Clegg, William
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o61 - o62
• a: 8.3563 ± 0.0006 Å
• b: 15.0152 ± 0.0011 Å
• c: 11.7498 ± 0.0008 Å
• α: 90°
• β: 98.089 ± 0.008°
• γ: 90°
• Cell volume: 1459.6 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.1232
• Residual factor for significantly intense reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.276
• Weighted residual factors for all reflections included in the refinement: 0.3058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes