Crystallography Open Database

Information card for entry 4516946

Preview

Coordinates	4516946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 N5 S
Calculated formula	C14 H17 N5 S
SMILES	c12ccccc1sc(c1c(N)n[nH]c1CCCNC)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	9.6381 ± 0.0004 Å
b	12.9175 ± 0.0005 Å
c	12.0791 ± 0.0004 Å
α	90°
β	110.705 ± 0.001°
γ	90°
Cell volume	1406.72 ± 0.09 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	4516946.cif