Information card for entry 7151027

Structure parameters

• Formula: C12 H10 O2
• Calculated formula: C12 H10 O2
• SMILES: C1(=O)CCC2=C1Cc1ccccc1O2
• 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: 6.589 ± 0.003 Å
• b: 7.55 ± 0.003 Å
• c: 9.691 ± 0.004 Å
• α: 97.609 ± 0.006°
• β: 103.781 ± 0.006°
• γ: 106 ± 0.006°
• Cell volume: 439.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No