Crystallography Open Database

Information card for entry 2311474

Preview

Coordinates	2311474.cif
Original IUCr paper	HTML

Structure parameters

Common name	4-(4-Hydroxyphenyl)-2,2,4-trimethyl-7,8-benzothiachroman
Chemical name	4-(1,3,3-Trimethyl-2,3-dihydro-1<i>H</i>-4-thiaphenanthren-1-yl)phenol
Formula	C22 H22 O S
Calculated formula	C22 H22 O S
SMILES	S1C(CC(c2ccc3c(c12)cccc3)(c1ccc(O)cc1)C)(C)C
Title of publication	4-(4-Hy-droxy-phenyl)-2,2,4-trimethyl-7,8-benzo-thia-chroman, a fused-ring counterpart of <i>thia</i>-Dianin's compound.
Authors of publication	Frampton, Christopher S.; McKendrick, Joseph J.; MacNicol, David D.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1662 - 1665
a	10.319 ± 0.0003 Å
b	20.6009 ± 0.0007 Å
c	15.8756 ± 0.0005 Å
α	90°
β	91.64 ± 0.003°
γ	90°
Cell volume	3373.46 ± 0.18 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245911 (current)	2019-12-25	cif/ Adding structures of 2311474 via cif-deposit CGI script.	2311474.cif