Information card for entry 7153897

Structure parameters

• Formula: C14 H17 F O4
• Calculated formula: C14 H17 F O4
• SMILES: Fc1ccc2[C@@H]([C@](O)(COc2c1)CC(=O)O)C(C)C.Fc1ccc2[C@H]([C@@](O)(COc2c1)CC(=O)O)C(C)C
• Title of publication: Efficient synthesis of mibefradil analogues: an insight into in vitro stability.
• Authors of publication: Lee, Ji Eun; Kwon, Tae Hui; Gu, Su Jin; Lee, Duck-Hyung; Kim, B. Moon; Lee, Jae Yeol; Lee, Jae Kyun; Seo, Seon Hee; Pae, Ae Nim; Keum, Gyochang; Cho, Yong Seo; Min, Sun-Joon
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 30
• Pages of publication: 5669 - 5681
• a: 7.0995 ± 0.0008 Å
• b: 8.0775 ± 0.0009 Å
• c: 11.9904 ± 0.0015 Å
• α: 89.359 ± 0.004°
• β: 77.992 ± 0.004°
• γ: 74.584 ± 0.004°
• Cell volume: 647.65 ± 0.13 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No