Information card for entry 1503079

Structure parameters

• Formula: C16 H22 O
• Calculated formula: C16 H22 O
• SMILES: c1(O)cccc2C([C@H]3CC[C@@H](C[C@@H]3c12)C)(C)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: 6.4749 ± 0.0002 Å
• b: 8.5245 ± 0.0002 Å
• c: 23.9058 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1319.49 ± 0.06 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0336
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No