Information card for entry 2227965

Structure parameters

• Chemical name: (<i>E</i>)-5,6-Dimethoxy-2-(pyridin-4-ylmethylidene)- 2,3-dihydro-1<i>H</i>-inden-1-one
• Formula: C17 H15 N O3
• Calculated formula: C17 H15 N O3
• SMILES: O=C1c2cc(OC)c(OC)cc2CC\1=C/c1ccncc1
• Title of publication: (<i>E</i>)-5,6-Dimethoxy-2-(pyridin-4-ylmethylidene)-2,3-dihydro-1<i>H</i>-inden-1-one
• Authors of publication: Ali, Mohamed Ashraf; Ismail, Rusli; Tan, Soo Choon; Yeap, Chin Sing; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2753
• a: 10.7572 ± 0.0014 Å
• b: 8.6057 ± 0.0011 Å
• c: 17.2961 ± 0.0017 Å
• α: 90°
• β: 123.394 ± 0.006°
• γ: 90°
• Cell volume: 1336.8 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0459
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes