Crystallography Open Database

Information card for entry 1513318

Preview

Coordinates	1513318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H31 O10.5
Calculated formula	C23 H31 O10.5
SMILES	O.O=C1O[C@@H](c2cc3O[C@@]4(O[C@H](C[C@@]5(OC(=O)[C@H](O)C5)C4)C)[C@H](Cc3c(O)c12)C)[C@@H](O)C.OC
Title of publication	Virgatolides A‒C, Benzannulated Spiroketals from the Plant Endophytic Fungus Pestalotiopsis virgatula
Authors of publication	Li, Jian; Li, Li; Si, Yikang; Jiang, Xuejun; Guo, Liangdong; Che, Yongsheng
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	10
Pages of publication	2670 - 2673
a	11.481 ± 0.004 Å
b	15.622 ± 0.006 Å
c	12.848 ± 0.005 Å
α	90°
β	92.794 ± 0.006°
γ	90°
Cell volume	2301.6 ± 1.5 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	0.0539
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	1502178
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210328 (current)	2018-09-02	cif/1/ Updating bibliography in entries 1502178, 1513318, 1516225. Marking entries 1513318, 1516225 as duplicates of entry 1502178.	1513318.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.	1513318.cif
108723	2014-04-03	cif/1 Fixing formula and Z values	1513318.cif
99235	2014-01-30	cif/ Adding structures of 1513318 via cif-deposit CGI script.	1513318.cif