Information card for entry 7151028

Structure parameters

• Formula: C13 H14 O3
• Calculated formula: C13 H14 O3
• SMILES: C1(=O)C(=C(CC1)O)Cc1c(ccc(c1)C)O
• Title of publication: Multi-catalysis reactions: direct organocatalytic sequential one-pot synthesis of highly functionalized cyclopenta[b]chromen-1-ones
• Authors of publication: Ramachary, Dhevalapally B.; Reddy, Y. Vijayendar; Kishor, Mamillapalli
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 22
• Pages of publication: 4188 - 4197
• a: 12.869 ± 0.002 Å
• b: 7.4613 ± 0.0014 Å
• c: 23.807 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2285.9 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No