Crystallography Open Database

Information card for entry 2214297

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Structure parameters

Chemical name	(3S,5R,8R,9R,10R,13S,14R,17S)-Methyl 3β-acetoxy-17β-chloro-18-oxo-19,20,21,22,29,30-hexanorlupan-28-oate
Formula	C27 H41 Cl O5
Calculated formula	C27 H41 Cl O5
SMILES	C1C[C@@H](C([C@@H]2CC[C@@]3([C@@H]([C@@]12C)CC[C@H]1[C@]3(CC[C@](C1=O)(C(=O)OC)Cl)C)C)(C)C)OC(=O)C
Title of publication	(3<i>S</i>,5<i>R</i>,8<i>R</i>,9<i>R</i>,10<i>R</i>,13<i>S</i>,14<i>R</i>,17<i>S</i>)-Methyl 3β-acetoxy-17β-chloro-18-oxo-19,20,21,22,29,30-hexanorlupan-28-oate
Authors of publication	Císařová, Ivana; Kvasnica, Miroslav; Sarek, Jan
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	7
Pages of publication	o3145 - o3145
a	11.331 ± 0.003 Å
b	6.738 ± 0.001 Å
c	16.366 ± 0.003 Å
α	90°
β	96.275 ± 0.01°
γ	90°
Cell volume	1242 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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