Crystallography Open Database

Information card for entry 4516940

Preview

Coordinates	4516940.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N3 S
Calculated formula	C16 H15 N3 S
SMILES	s1c2ccccc2nc1C(=C1\N(CCC1)C1CC1)\C#N
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	7.7827 ± 0.001 Å
b	11.3884 ± 0.0011 Å
c	16.0505 ± 0.0019 Å
α	93.532 ± 0.009°
β	94.791 ± 0.01°
γ	91.122 ± 0.009°
Cell volume	1414.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1496
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	0.916
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.	4516940.cif