Information card for entry 4024087

Structure parameters

• Chemical name: 8-Ethyl-7-hydroxy-9-methyl-6H-benzo[c]chromen-6-one
• Formula: C16 H14 O3
• Calculated formula: C16 H14 O3
• SMILES: O1C(=O)c2c(c3c1cccc3)cc(c(c2O)CC)C
• Title of publication: Synthesis of Dibenzo[b,d]pyran-6-ones Based on [3 + 3] Cyclizations of 1,3-Bis(silyl enol ethers) with 3-Silyloxy-2-en-1-ones
• Authors of publication: Ibrar Hussain; Van Thi Hong Nguyen; Mirza Arfan Yawer; Tuan Thanh Dang; Christine Fischer; Helmut Reinke; Peter Langer
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 6255 - 6258
• a: 12.3408 ± 0.0002 Å
• b: 12.8642 ± 0.0002 Å
• c: 7.746 ± 0.0001 Å
• α: 90°
• β: 98.089 ± 0.001°
• γ: 90°
• Cell volume: 1217.48 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No