Crystallography Open Database

Information card for entry 2007327

2007326 << 2007327 >> 2007328

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Coordinates	2007327.cif
Original IUCr paper	HTML

Structure parameters

Formula	C29 H46 O6
Calculated formula	C29 H46 O6
SMILES	COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)OC(=O)C(=C)C)C
Title of publication	Methyl 7α,12α-Dihydroxy-3α-methacryloyloxy-5β-cholan-24-oate
Authors of publication	Liu, Huiyou; Bélanger-Gariépy, Francine; Akram, Mehdi; Moskova, Mariana; Zhu, Xiao-Xia
Journal of publication	Acta Crystallographica Section C
Year of publication	1998
Journal volume	54
Journal issue	6
Pages of publication	801 - 803
a	7.663 ± 0.001 Å
b	11.833 ± 0.003 Å
c	29.452 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2670.6 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.093
Residual factor for significantly intense reflections	0.04
Weighted residual factors for all reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections	0.665
Goodness-of-fit parameter for all reflections included in the refinement	0.888
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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