Crystallography Open Database

Information card for entry 8106263

Preview

Coordinates	8106263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H22 N4 O3 S
Calculated formula	C14 H22 N4 O3 S
SMILES	O(C(=O)c1[nH]c(c(c1C)C)C=O)CC.N(N=C(C)C)C(=S)N
Title of publication	Crystal structure of ethyl 5-formyl-3,4-dimethylpyrrole-2-carboxylate–1-(propan-2-ylidene)thiosemicarbazide (1/1), C14H22N4O3S
Authors of publication	Wang, Wan-Wan; Zong, Hai-Tao; Wu, Wei-Na
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	4
Pages of publication	689 - 690
a	6.9906 ± 0.0009 Å
b	8.0075 ± 0.0011 Å
c	16.057 ± 0.002 Å
α	81.822 ± 0.002°
β	89.151 ± 0.002°
γ	70.735 ± 0.002°
Cell volume	839.37 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.056
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
279584 (current)	2022-11-28	cif/ Adding structures of 8106263 via cif-deposit CGI script.	8106263.cif