Crystallography Open Database

Information card for entry 1505807

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Structure parameters

Formula	C30 H40 O13
Calculated formula	C30 H40 O13
SMILES	O([C@@]12[C@H]3OC(=O)C4=CC[C@H](OC(=O)C)[C@]([C@H]34)([C@@H](OC(=O)C)[C@H](OC(=O)C)C(=C([C@@H](OC(=O)C)C1)C)C2(C)C)C)C(=O)C.O
Title of publication	Taxoids from Taxus chinensis.
Authors of publication	Zhao, Yu; Wang, Fu-Sheng; Peng, Li-Yan; Li, Xiao-Li; Xu, Gang; Luo, Xiao-Xin; Lu, Yang; Wu, Li; Zheng, Qi-Tai; Zhao, Qin-Shi
Journal of publication	Journal of natural products
Year of publication	2006
Journal volume	69
Journal issue	12
Pages of publication	1813 - 1815
a	8.978 ± 0.0013 Å
b	8.978 ± 0.0013 Å
c	33.622 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	2347 ± 0.5 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 K
Number of distinct elements	3
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.214
Weighted residual factors for all reflections included in the refinement	0.2191
Goodness-of-fit parameter for all reflections included in the refinement	1.197
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505807.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505807.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505807.cif
47754	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505807 via cif-deposit CGI script.	1505807.cif