Crystallography Open Database

Information card for entry 1505801

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Structure parameters

Formula	C20 H28 O3
Calculated formula	C20 H28 O3
SMILES	O=C1O[C@@H]2[C@H](CC=C(CCC=C(CC[C@H]3O[C@@]3(C2)C)C)C)C1=C
Title of publication	Crassolides A-F, cembranoids with a trans-fused lactone from the soft coral Sarcophyton crassocaule.
Authors of publication	Huang, Ho-Cheng; Ahmed, Atallah F.; Su, Jui-Hsin; Chao, Chih-Hua; Wu, Yang-Chang; Chiang, Michael Y.; Sheu, Jyh-Horng
Journal of publication	Journal of natural products
Year of publication	2006
Journal volume	69
Journal issue	11
Pages of publication	1554 - 1559
a	6.2085 ± 0.0012 Å
b	9.7196 ± 0.0019 Å
c	15.606 ± 0.003 Å
α	90°
β	95.4 ± 0.03°
γ	90°
Cell volume	937.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0923
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1199
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	1505801.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.	1505801.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505801.cif
47748	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505801 via cif-deposit CGI script.	1505801.cif