Crystallography Open Database

Information card for entry 2243845

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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 Å³
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 F_obs	Yes

Version history

Revision	Date	Message	Files
265825 (current)	2021-06-05	cif/ hkl/ Adding structures of 2243845 via cif-deposit CGI script.	2243845.cif 2243845.hkl