Crystallography Open Database

Information card for entry 2241494

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Structure parameters

Chemical name	(9<i>S</i>,10<i>S</i>)-10-Ethoxy-9-hydroxy-6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydro-6<i>H</i>-benzo[<i>c</i>]chromen-1-yl 4-methylbenzenesulfonate
Formula	C30 H40 O6 S
Calculated formula	C30 H40 O6 S
SMILES	S(=O)(=O)(Oc1cc(cc2OC(C3=C([C@H](OCC)[C@@](O)(CC3)C)c12)(C)C)CCCCC)c1ccc(cc1)C
Title of publication	Crystal structure of (9<i>S</i>,10<i>S</i>)-10-ethoxy-9-hydroxy-6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydro-6<i>H</i>-benzo[<i>c</i>]chromen-1-yl 4-methylbenzenesulfonate
Authors of publication	Gul, Waseem; Galal, Ahmed; ElSohly, Mahmoud A.; Carvalho, Paulo
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	12
Pages of publication	o1082 - o1083
a	9.909 ± 0.001 Å
b	10.2373 ± 0.001 Å
c	13.8402 ± 0.001 Å
α	90°
β	101 ± 0.01°
γ	90°
Cell volume	1378.2 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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 all reflections	0.0256
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181915 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14.	2241494.cif 2241494.hkl
174745	2016-01-22	cif/ hkl/ Adding structures of 2241494 via cif-deposit CGI script.	2241494.cif 2241494.hkl