Information card for entry 2243845

Structure parameters

• Common name: Cholesteryl heptanoate
• Chemical name: Cholesteryl heptanoate
• Formula: C34 H58 O2
• Calculated formula: C34 H58 O2
• SMILES: O(C(=O)CCCCCC)[C@@H]1CC2=CC[C@@H]3[C@@H]([C@@]2(C)CC1)CC[C@@]1(C)[C@H]3CC[C@@H]1[C@H](C)CCCC(C)C
• Title of publication: Crystal structure, Hirshfeld surface analysis, interaction energy, and DFT studies of cholesteryl heptanoate
• Authors of publication: Akduran, Nurcan; Karakurt, Tuncay; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 7
• Pages of publication: 686 - 691
• a: 12.0622 ± 0.0003 Å
• b: 9.2715 ± 0.0002 Å
• c: 13.814 ± 0.0004 Å
• α: 90°
• β: 92.306 ± 0.002°
• γ: 90°
• Cell volume: 1543.63 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes