Information card for entry 7153174

Structure parameters

• Formula: C13 H18 O3
• Calculated formula: C13 H18 O3
• SMILES: [C@@]12([C@H]3[C@H](C3)C(=O)[C@H]1CCC1(C2)OCCO1)C.[C@]12([C@@H]3[C@@H](C3)C(=O)[C@@H]1CCC1(C2)OCCO1)C
• Title of publication: Synthesis of rac-Lindenene via a thermally induced cyclopropanation reaction.
• Authors of publication: Fenlon, Thomas W.; Jones, Michael W.; Adlington, Robert M.; Lee, Victor
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 46
• Pages of publication: 8026 - 8029
• a: 11.514 ± 0.0002 Å
• b: 7.3456 ± 0.0001 Å
• c: 14.5121 ± 0.0003 Å
• α: 90°
• β: 113.285 ± 0.0008°
• γ: 90°
• Cell volume: 1127.42 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0479
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections: 0.0924
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No