Crystallography Open Database

Information card for entry 1508840

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Structure parameters

Formula	C15 H26 O3
Calculated formula	C15 H26 O3
SMILES	O[C@H]1CCC(=C2C[C@H](CC[C@]12C)[C@@](O)(CO)C)C
Title of publication	Arundinols A-C and Arundinones A and B from the Plant Endophytic Fungus Microsphaeropsis arundinis.
Authors of publication	Luo, Ji; Liu, Xiangyu; Li, Erwei; Guo, Liangdong; Che, Yongsheng
Journal of publication	Journal of natural products
Year of publication	2013
Journal volume	76
Journal issue	1
Pages of publication	107 - 112
a	9.965 ± 0.002 Å
b	5.5627 ± 0.0011 Å
c	13.216 ± 0.003 Å
α	90°
β	106.53 ± 0.03°
γ	90°
Cell volume	702.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0376
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	1.54178 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.	1508840.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.	1508840.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508840.cif
73993	2013-02-21	cif/ Adding structures of 1508840 via cif-deposit CGI script.	1508840.cif