Crystallography Open Database

Information card for entry 4516939

Preview

Coordinates	4516939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 N3 S
Calculated formula	C20 H17 N3 S
SMILES	c12ccccc1sc(/C(=C1\CCCN1Cc1ccccc1)C#N)n2
Title of publication	Expedited Route to Fully Substituted Amino-Pyrazole Building Blocks and Their Further Transformations.
Authors of publication	Kuleshova, Olena; Khilya, Olga; Volovenko, Yulian; Mallet-Ladeira, Sonia; Dyakonenko, Viktoriya; Gras, Emmanuel
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	12
Pages of publication	8911 - 8927
a	10.4573 ± 0.0002 Å
b	11.9728 ± 0.0003 Å
c	12.8415 ± 0.0003 Å
α	90°
β	93.954 ± 0.001°
γ	90°
Cell volume	1603.97 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0379
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation probe	x-ray
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
239644 (current)	2019-11-24	cif/ Adding structures of 4516939, 4516940, 4516941, 4516942, 4516943, 4516944, 4516945, 4516946, 4516947 via cif-deposit CGI script.	4516939.cif