Crystallography Open Database

Information card for entry 2226853

Preview

Coordinates	2226853.cif
Structure factors	2226853.hkl
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Common name	Xyloccensin L
Chemical name	(1<i>R</i>,4a<i>R</i>,4b<i>S</i>,5a<i>R</i>,6a<i>R</i>,9<i>R</i>, 10<i>S</i>,10a<i>S</i>,10b<i>R</i>,12a<i>R</i>,13<i>R</i>)-1-(furan-3-yl)- 6a-hydroxy-10-(2-methoxy-2-oxoethyl)-9,10a,12a-trimethyl-3-oxododecahydro- 1<i>H</i>,3<i>H</i>,5a<i>H</i>-6,9-methanoisochromeno[6,5- <i>f</i>]oxireno[<i>g</i>]chromen-13-yl (2<i>E</i>)-2-methylbut-2-enoate
Formula	C32 H40 O10
Calculated formula	C32 H40 O10
SMILES	[C@]12([C@@H]3[C@H]([C@]([C@H](CC(=O)OC)[C@]1([C@@H]1[C@@]4([C@H]5[C@@](CC1)([C@H](c1cocc1)OC(=O)C5)C)[C@@H]3O4)C)(C)CO2)OC(=O)C(=C\C)\C)O
Title of publication	Xyloccensin L
Authors of publication	Feng, Gang; Zhang, Jing; Li, Jun; Satyanandamurty, Tirumani; Wu, Jun
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	8
Pages of publication	o2111 - o2112
a	8.3859 ± 0.0004 Å
b	11.0454 ± 0.0005 Å
c	31.0799 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2878.8 ± 0.2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 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	0.042
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.0961
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	Yes

Version history

Revision	Date	Message	Files
201978 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2226853.cif 2226853.hkl
181189	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/68.	2226853.cif 2226853.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2226853.cif 2226853.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2226853.cif 2226853.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2226853.cif 2226853.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2226853.cif 2226853.hkl
1704	2010-11-03	hkl/2/ Adding Fobs files for the recently deposited IUCr data.	2226853.cif 2226853.hkl
1553	2010-10-08	cif/2/ Adding data from Acta-Cryst-E-2010_08/.	2226853.cif