Crystallography Open Database

Information card for entry 2228508

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Structure parameters

Chemical name	(2<i>R</i>,3<i>R</i>,4a<i>S</i>,6<i>S</i>,7<i>S</i>,8a<i>S</i>)-4a-Fluoro- 8a-hydroxyperhydronaphthalene-2,3,6,7-tetrayl tetraacetate
Formula	C18 H25 F O9
Calculated formula	C18 H25 F O9
SMILES	CC(=O)O[C@@H]1C[C@@]2(F)C[C@H](OC(=O)C)[C@H](C[C@@]2(C[C@H]1OC(=O)C)O)OC(=O)C
Title of publication	(2<i>R</i>,3<i>R</i>,4a<i>S</i>,6<i>S</i>,7<i>S</i>,8a<i>S</i>)-4a-Fluoro-8a-hydroxyperhydronaphthalene-2,3,6,7-tetrayl tetraacetate
Authors of publication	Mehta, Goverdhan; Sen, Saikat
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	12
Pages of publication	o3095
a	21.144 ± 0.003 Å
b	5.6497 ± 0.0007 Å
c	16.898 ± 0.002 Å
α	90°
β	104.29 ± 0.006°
γ	90°
Cell volume	1956.1 ± 0.4 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0966
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1666
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181206 (current)	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 2/22/85.	2228508.cif 2228508.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.	2228508.cif 2228508.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2228508.cif 2228508.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.	2228508.cif 2228508.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2228508.cif 2228508.hkl
11387	2011-02-15	hkl/: Adding Reflection data for the recently deposited IUCr-originating structures.	2228508.cif 2228508.hkl
5794	2011-01-06	../uploads/cif-deposit/cod/cif Adding structures of 2228502, 2228503, 2228504, 2228505, 2228506, 2228507, 2228508, 2228509, 2228510, 2228511 via cif-deposit CGI script.	2228508.cif