Information card for entry 2214241

Structure parameters

• Chemical name: (+)-(1R,2S,3R)-2-[(Benzyloxycarbonyl)methyl]-3-phenylcyclopropanecarboxylic acid
• Formula: C19 H18 O4
• Calculated formula: C19 H18 O4
• SMILES: O=C(OCc1ccccc1)C[C@@H]1[C@H]([C@@H]1c1ccccc1)C(=O)O.O=C(OCc1ccccc1)C[C@H]1[C@@H]([C@H]1c1ccccc1)C(=O)O
• Title of publication: (+)-(1<i>R</i>,2<i>S</i>,3<i>R</i>)-2-[(Benzyloxycarbonyl)methyl]-3-phenylcyclopropanecarboxylic acid
• Authors of publication: Avery, Thomas D.; Greatrex, Ben W.; Taylor, Dennis K.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3344 - o3344
• a: 5.555 ± 0.0005 Å
• b: 8.9606 ± 0.0008 Å
• c: 16.6586 ± 0.0016 Å
• α: 101.698 ± 0.002°
• β: 98.907 ± 0.002°
• γ: 92.186 ± 0.002°
• Cell volume: 800.11 ± 0.13 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes