Information card for entry 2009600

Structure parameters

• Chemical name: 12-Methyl 9-hydroxymethyl-9,10-dihydro-9,10-ethenoanthracene- 11,12-dicarboxylate lactone OR Methyl 3,5-dihydro-3-oxo-1H-5,9b[1',2']benzenonaphtho[1,2-c]furan- 4-carboxylate
• Formula: C20 H14 O4
• Calculated formula: C20 H14 O4
• SMILES: c1cccc2c1C13c4ccccc4C2C(=C1C(=O)OC3)C(=O)OC
• Title of publication: 12-Methyl-9-hydroxymethyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate lactone
• Authors of publication: Chen, Jianxin; Pokkuluri, Phani Raj; Scheffer, John R.; Trotter, James
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 4
• Pages of publication: 576 - 578
• a: 10.349 ± 0.001 Å
• b: 16.62 ± 0.001 Å
• c: 8.9933 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1546.9 ± 0.2 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 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: 0.049
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.055
• Goodness-of-fit parameter for significantly intense reflections: 1.77
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No