Information card for entry 4029512

Structure parameters

• Formula: C24 H40 O3
• Calculated formula: C24 H40 O3
• SMILES: O(COC)[C@@H]1CC[C@H]2[C@@H](C1)CC[C@@H]1[C@@H]2CC[C@H]2[C@H]1CC[C@@H]2[C@H](CO)CC=C
• Title of publication: Synthesis of a Smoothened Cholesterol: 18,19-Di-nor-cholesterol.
• Authors of publication: Mydock-McGrane, Laurel; Rath, Nigam P.; Covey, Douglas F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 5636 - 5643
• a: 15.9947 ± 0.0008 Å
• b: 6.2325 ± 0.0002 Å
• c: 21.7799 ± 0.0008 Å
• α: 90°
• β: 99.498 ± 0.004°
• γ: 90°
• Cell volume: 2141.41 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No