Crystallography Open Database

Information card for entry 2231731

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Structure parameters

Chemical name	2,3,6,3',4'-Penta-<i>O</i>-acetyl-4,1',6'-trichloro-4,1',6'-trideoxysucrose
Formula	C22 H29 Cl3 O13
Calculated formula	C22 H29 Cl3 O13
SMILES	Cl[C@H]1[C@H](O[C@H](O[C@@]2(O[C@@H]([C@@H](OC(=O)C)[C@@H]2OC(=O)C)CCl)CCl)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C
Title of publication	2,3,6,3',4'-Penta-<i>O</i>-acetyl-4,1',6'-trichloro-4,1',6'-trideoxysucrose
Authors of publication	Wu, Fu-Zhong; Zhang, Ping
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	9
Pages of publication	o2323
a	8.9813 ± 0.0006 Å
b	15.5062 ± 0.001 Å
c	19.9737 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2781.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0402
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
201979 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2231731.cif 2231731.hkl
181239	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/17.	2231731.cif 2231731.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2231731.cif 2231731.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2231731.cif 2231731.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.	2231731.cif 2231731.hkl
27934	2011-10-07	hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates.	2231731.cif 2231731.hkl
27870	2011-10-07	../uploads/cif-deposit/cod/cif Adding structures of 2231731 via cif-deposit CGI script.	2231731.cif