Crystallography Open Database

Information card for entry 2003649

2003648 << 2003649 >> 2003650

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Structure parameters

Common name	cholesteryl-4-octeneoxybenzoate
Chemical name	cholesteryl-4-octeneoxybenzoate
Formula	C42 H64 O3
Calculated formula	C42 H64 O3
SMILES	C=CCCCCCCOc1ccc(cc1)C(=O)O[C@@H]1CC[C@@]2(C(=CC[C@H]3[C@H]2CC[C@@]2([C@@H]3CC[C@H]2[C@H](CCCC(C)C)C)C)C1)C
Title of publication	Cholesteryl 4-(8-Octenyloxy)benzoate
Authors of publication	Chabinyc, M. L.; Fratini, A. V.; Socci, E. P.; Farmer, B. L.; Bunning, T. J.; Adams, W. W.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	7
Pages of publication	1444 - 1447
a	15.134 ± 0.002 Å
b	7.403 ± 0.002 Å
c	17.27 ± 0.002 Å
α	90°
β	105.25 ± 0.01°
γ	90°
Cell volume	1866.7 ± 0.6 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.163
Residual factor for significantly intense reflections	0.059
Weighted residual factors for all reflections	0.079
Weighted residual factors for significantly intense reflections	0.05
Goodness-of-fit parameter for all reflections	1.492
Goodness-of-fit parameter for significantly intense reflections	1.549
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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