Information card for entry 1503078

Structure parameters

• Formula: C14 H16 O2
• Calculated formula: C14 H16 O2
• SMILES: [C@]12(Oc3c(C(=O)[C@H]2[C@@H](CC1)C)cccc3)C.[C@@]12(Oc3c(C(=O)[C@@H]2[C@H](CC1)C)cccc3)C
• Title of publication: Synthesis of substituted chromanones: an organocatalytic aldol/oxa-Michael reaction.
• Authors of publication: Butler, Jeffrey D.; Conrad, Wayne E.; Lodewyk, Michael W.; Fettinger, James C.; Tantillo, Dean J.; Kurth, Mark J.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 3410 - 3413
• a: 11.6103 ± 0.0004 Å
• b: 9.3464 ± 0.0003 Å
• c: 21.5764 ± 0.0008 Å
• α: 90°
• β: 104.928 ± 0.001°
• γ: 90°
• Cell volume: 2262.33 ± 0.14 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No