Crystallography Open Database

Information card for entry 7212184

Preview

Structure parameters

Formula	C17 H16 O S
Calculated formula	C17 H16 O S
SMILES	C1(=O)C(=C(CCC1)C)Sc1cc2ccccc2cc1
Title of publication	Development of novel thioether compound for spontaneous chiral crystallization
Authors of publication	Kinuta, Takafumi; Yokoyama, Emi; Sato, Tomohiro; Tajima, Nobuo; Kuroda, Reiko; Matsubara, Yoshio; Imai, Yoshitane
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	5
Pages of publication	1394
a	9.7552 ± 0.0006 Å
b	11.0921 ± 0.0007 Å
c	12.3352 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1334.74 ± 0.15 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 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	0.0342
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7212184.cif
180452	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/21.	7212184.cif
92686	2014-01-12	cif/ Adding structures of 7212183, 7212184, 7212185, 7212186 via cif-deposit CGI script.	7212184.cif