Crystallography Open Database

Information card for entry 8105869

Preview

Coordinates	8105869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 F2 N3 O3
Calculated formula	C14 H13 F2 N3 O3
SMILES	[C@]12(C(=O)Nc3c1cccc3)[C@@H]([C@@H](C(F)F)N=N2)C(=O)OCC.[C@@]12(C(=O)Nc3c1cccc3)[C@H]([C@H](C(F)F)N=N2)C(=O)OCC
Title of publication	Synthesis and crystal structure of (±)-Ethyl 5′-(difluoromethyl)-2-oxo-4′,5′-dihydrospiro[indoline-3,3′-pyrazole]-4′-carboxylate, C14H13F2N3O3
Authors of publication	Li, Wu-Wu; Zheng, Min-Yan; Guo, Ying; Jiang, Yan-Ping; Wang, Qiao; Wang, Mei; Ji, Min-Xiang; Zhang, Yu-Tao; Zhang, Zun-Ting
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	4
Pages of publication	845 - 847
a	9.4486 ± 0.0007 Å
b	12.4694 ± 0.0008 Å
c	13.869 ± 0.0008 Å
α	65.734 ± 0.006°
β	74.523 ± 0.005°
γ	83.726 ± 0.006°
Cell volume	1435.63 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0664
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
278179 (current)	2022-09-26	cif/ Adding structures of 8105869 via cif-deposit CGI script.	8105869.cif