Information card for entry 2019114

Structure parameters

• Common name: JFB1514
• Chemical name: Methyl (1<i>S</i>,2<i>S</i>,3<i>R</i>)-2-methyl-1,3-diphenylcyclopropane-1-carboxylate
• Formula: C18 H18 O2
• Calculated formula: C18 H18 O2
• SMILES: O(C(=O)[C@]1([C@H]([C@@H]1c1ccccc1)C)c1ccccc1)C.O(C(=O)[C@@]1([C@@H]([C@H]1c1ccccc1)C)c1ccccc1)C
• Title of publication: Determination of the electron density in methyl (±)-(1<i>S</i>,2<i>S</i>,3<i>R</i>)-2-methyl-1,3-diphenylcyclopropanecarboxylate using refinements with X-ray scattering factors from wavefunction calculations of the whole molecule
• Authors of publication: Bacsa, John; Briones, John
• Journal of publication: Acta Crystallographica, Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: 910 - 914
• a: 16.9049 ± 0.0007 Å
• b: 7.4168 ± 0.0003 Å
• c: 11.7545 ± 0.0005 Å
• α: 90°
• β: 102.869 ± 0.002°
• γ: 90°
• Cell volume: 1436.76 ± 0.1 ų
• Cell temperature: 173.2 ± 0.2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.053
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.597
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes