Information card for entry 2223513

Structure parameters

• Chemical name: 2-(diformylmethylidene)-3,3-dimethyl-2,3-dihydro-1<i>H</i>-indole
• Formula: C13 H13 N O2
• Calculated formula: C13 H13 N O2
• SMILES: O=C/C(=C1\Nc2c(C1(C)C)cccc2)C=O
• Title of publication: A second monoclinic polymorph of 2-(diformylmethylidene)-3,3-dimethyl-2,3-dihydro-1<i>H</i>-indole
• Authors of publication: Khaledi, Hamid; Saharin, Siti Munirah; Mohd Ali, Hapipah; Robinson, Ward T.; Abdulla, Mahmood A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2585
• a: 6.9877 ± 0.001 Å
• b: 18.688 ± 0.003 Å
• c: 8.2154 ± 0.0012 Å
• α: 90°
• β: 90.291 ± 0.003°
• γ: 90°
• Cell volume: 1072.8 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0846
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes