Information card for entry 7221565

Structure parameters

• Formula: C23 H23 Cl O4
• Calculated formula: C23 H23 Cl O4
• SMILES: Cl[C@@H](C(=O)OC[C@@H]1[C@H](COC(=O)C)C2c3c(C1c1c2cccc1)cccc3)C
• Title of publication: Lipase catalyzed desymmetrization of roof shape cis-11,12-bis(hydroxymethyl)-9,10-dihydro-9,10-ethanoanthracene
• Authors of publication: Bedekar, Ashutosh; Jain, Nilesh
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.5625 ± 0.0003 Å
• b: 12.0642 ± 0.0004 Å
• c: 15.9997 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2038.81 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No