Crystallography Open Database

Information card for entry 7212185

Preview

Coordinates	7212185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H13 N O2 S
Calculated formula	C20 H13 N O2 S
SMILES	O=C1C(=C(C(=O)c2ccccc12)C)Sc1nc2ccccc2cc1
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	7.7637 ± 0.0006 Å
b	8.5895 ± 0.0006 Å
c	12.785 ± 0.0009 Å
α	105.386 ± 0.001°
β	98.584 ± 0.001°
γ	105.804 ± 0.001°
Cell volume	768.08 ± 0.1 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
180452 (current)	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.	7212185.cif
92686	2014-01-12	cif/ Adding structures of 7212183, 7212184, 7212185, 7212186 via cif-deposit CGI script.	7212185.cif