Information card for entry 8101679

Structure parameters

• Chemical name: methyl (1R,2S,3R,4S)-1-phenyl-3,4-epoxi-1,2,3,4-tetrahydronaphthalene-2-carboxylate
• Formula: C18 H16 O3
• Calculated formula: C18 H16 O3
• SMILES: O1[C@@H]2[C@H]([C@@H](c3c([C@H]12)cccc3)c1ccccc1)C(=O)OC.O1[C@H]2[C@@H]([C@H](c3c([C@@H]12)cccc3)c1ccccc1)C(=O)OC
• Title of publication: Crystal structure of methyl (1R,2S,3R,4S)-1-phenyl-3,4-epoxi-1,2,3, 4-tetrahydronaphthalene-2-carboxylate, C~18~H~16~O~3~
• Authors of publication: K. Peters; E.-M. Peters; F. Rebien; T. Linker
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 1
• Pages of publication: 17 - 18
• a: 14.954 ± 0.003 Å
• b: 8.088 ± 0.002 Å
• c: 11.973 ± 0.002 Å
• α: 90°
• β: 93.5 ± 0.01°
• γ: 90°
• Cell volume: 1445.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1113
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.2238
• Weighted residual factors for all reflections included in the refinement: 0.2487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No