Information card for entry 7240604

Structure parameters

• Formula: C123 H210 O6
• Calculated formula: C123 H210 O6
• SMILES: OCc1ccccc1.O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H](CC[C@H](C(C)C)CC)C)C.O[C@@H]1CC2[C@](CC1)([C@@H]1[C@@H](CC=2)[C@H]2[C@](CC1)([C@H](CC2)[C@@H](CC[C@H](C(C)C)CC)C)C)C.O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H](CC[C@H](C(C)C)CC)C)C.O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H](CC[C@H](C(C)C)CC)C)C.O
• Title of publication: Crystal Engineering of Nutraceutical Phytosterols: New Cocrystal Solid-Solutions
• Authors of publication: Prohens, Rafel; Barbas, Rafael; Bofill, Lidia; de Sande, Dafne; Font-Bardia, Merce
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 7.597 ± 0.003 Å
• b: 9.73 ± 0.004 Å
• c: 37.763 ± 0.014 Å
• α: 84.846 ± 0.009°
• β: 86.089 ± 0.008°
• γ: 88.219 ± 0.009°
• Cell volume: 2772.8 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No