Crystallography Open Database

Information card for entry 8102718

Preview

Coordinates	8102718.cif
External links	ChemSpider

Structure parameters

Formula	C26 H24 O10 S
Calculated formula	C26 H24 O10 S
SMILES	c1c2c(cc(c1OC)OC)OC[C@@H]1[C@]2(C(=O)c2c(cc(cc2OS(=O)(=O)c2ccc(cc2)C)OC)O1)O
Title of publication	Crystal structure of 12a-hydroxy-2,3,9-trimethoxy-12-oxo-6,6a,12,12a-tetrahydrochromeno[3,4-b]chromen-11-yl 4-methylbenzenesulfonate, C26H24O10S
Authors of publication	Pitiporn Chimsook; Thapong Teerawatananond; Nattaya Ngamrojanavanich; Nongnuj Muangsin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	2
Pages of publication	374
a	8.4239 ± 0.0004 Å
b	16.9458 ± 0.0006 Å
c	8.8568 ± 0.0004 Å
α	90°
β	105.48 ± 0.001°
γ	90°
Cell volume	1218.44 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for all reflections included in the refinement	0.1002
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8102718.cif
176728	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 8.	8102718.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102718.cif
13457	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102718 via cif-deposit CGI script.	8102718.cif