Crystallography Open Database

Information card for entry 2238267

Preview

Coordinates	2238267.cif
Structure factors	2238267.hkl
Original IUCr paper	HTML

Structure parameters

Common name	Pallidol hexaacetate ethyl acetate monosolvate
Chemical name	(±)-(4b<i>R</i>,5<i>R</i>,9b<i>R</i>,10<i>R</i>)-5,10-Bis[4-(acetyloxy)phenyl]-4b,5,9b,10-tetrahydroindeno[2,1-<i>a</i>]indene-1,3,6,8-tetrayl tetraacetate ethyl acetate monosolvate
Formula	C44 H42 O14
Calculated formula	C40 H34 O12
SMILES	CC(=O)Oc1cc(OC(=O)C)c2c(c1)[C@@H]1[C@H]([C@@H]2c2ccc(cc2)OC(=O)C)c2c([C@H]1c1ccc(cc1)OC(=O)C)c(OC(=O)C)cc(c2)OC(=O)C.CC(=O)Oc1cc(OC(=O)C)c2c(c1)[C@H]1[C@@H]([C@H]2c2ccc(cc2)OC(=O)C)c2c([C@@H]1c1ccc(cc1)OC(=O)C)c(OC(=O)C)cc(c2)OC(=O)C
Title of publication	Pallidol hexaacetate ethyl acetate monosolvate
Authors of publication	Mao, Qinyong; Taylor, Dennis K.; Ng, Seik Weng; Tiekink, Edward R. T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	7
Pages of publication	o1155 - o1156
a	13.1495 ± 0.0001 Å
b	12.7439 ± 0.0001 Å
c	24.0386 ± 0.0002 Å
α	90°
β	97.186 ± 0.001°
γ	90°
Cell volume	3996.65 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181304 (current)	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 2/23/82.	2238267.cif 2238267.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.	2238267.cif 2238267.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2238267.cif 2238267.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2238267.cif 2238267.hkl
87528	2013-08-27	cif/ Adding structures of 2238267 via cif-deposit CGI script.	2238267.cif