Information card for entry 2230970

Structure parameters

• Chemical name: 5-(1<i>H</i>-Indol-3-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• Formula: C15 H13 N O4
• Calculated formula: C15 H13 N O4
• SMILES: O1C(=O)C(=Cc2c3c([nH]c2)cccc3)C(=O)OC1(C)C
• Title of publication: 5-(1<i>H</i>-Indol-3-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• Authors of publication: He, Yu-Xin; Wu, Jin-Wei; Tong, Rong-Sheng; Li, Jin-Qi; Shi, Jian-You
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1835
• a: 7.0228 ± 0.0004 Å
• b: 8.7021 ± 0.0005 Å
• c: 11.5668 ± 0.0009 Å
• α: 80.281 ± 0.006°
• β: 76.362 ± 0.006°
• γ: 70.662 ± 0.005°
• Cell volume: 645.01 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes