Crystallography Open Database

Information card for entry 1532489

Preview

Coordinates	1532489.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 N3 S
Calculated formula	C18 H15 N3 S
SMILES	S1/C(N(C)CC1=C)=N\N=C1c2ccccc2c2ccccc12
Title of publication	Cascade reactions of nitrogen-substituted isocyanates: a new tool in heterocyclic chemistry
Authors of publication	Vincent-Rocan, Jean-François; Ivanovich, Ryan A.; Clavette, Christian; Leckett, Kyle; Bejjani, Julien; Beauchemin, André M.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	1
Pages of publication	315
a	9.3536 ± 0.0002 Å
b	17.701 ± 0.0004 Å
c	9.8752 ± 0.0002 Å
α	90°
β	111.505 ± 0.0012°
γ	90°
Cell volume	1521.2 ± 0.06 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
175927 (current)	2016-02-05	cif/ Updating files of 1532488, 1532489 Original log message: Adding full bibliography for 1532488--1532489.cif.	1532489.cif
158261	2015-09-24	cif/ Adding structures of 1532488, 1532489 via cif-deposit CGI script.	1532489.cif