Crystallography Open Database

Information card for entry 1508936

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Structure parameters

Formula	C32 H34 O7
Calculated formula	C32 H34 O7
SMILES	O=C1[C@@H]2[C@H]([C@]3([C@@H](CC[C@H]4[C@@]3(Oc3c(C(=O)/C=C/c5ccc(OC)cc5)c(O)cc(OC)c43)C1=O)C)C)C2(C)C
Title of publication	Nardoaristolones A and B, Two Terpenoids with Unusual Skeletons from Nardostachys chinensis Batal.
Authors of publication	Liu, Ming-Li; Duan, Ying-Hui; Hou, Yun-Long; Li, Chang; Gao, Hao; Dai, Yi; Yao, Xin-Sheng
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	5
Pages of publication	1000 - 1003
a	11.84571 ± 0.00019 Å
b	13.0433 ± 0.0002 Å
c	17.6965 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2734.24 ± 0.08 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 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	0.0505
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1373
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1508936.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.	1508936.cif
75492	2013-03-10	cif/ Adding structures of 1508936 via cif-deposit CGI script.	1508936.cif