Information card for entry 2012355

Structure parameters

• Common name: Cerbinal
• Chemical name: Methyl 1-formyl-6-oxa-6H-indene-4-carboxylate
• Formula: C11 H8 O4
• Calculated formula: C11 H8 O4
• SMILES: O=Cc1c2cocc(c2cc1)C(=O)OC
• Title of publication: Atomic charges of cerbinal
• Authors of publication: Laphookhieo, Surat; Karalai, Chatchanok; Chantrapromma, Suchada; Fun, Hoong-Kun; Usman, Anwar; Rat-a-pa, Yanisa; Chantrapromma, Kan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1352 - 1353
• a: 6.8622 ± 0.0002 Å
• b: 10.8244 ± 0.0001 Å
• c: 12.3446 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 916.95 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No