Crystallography Open Database

Information card for entry 8106586

Preview

Coordinates	8106586.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 F N7 O2
Calculated formula	C15 H20 F N7 O2
SMILES	Fc1c(ccc(N(C)C)c1)C(O)(Cn1ncnc1)Cn1ncnc1.O
Title of publication	Crystal structure of 2-(4-(dimethylamino)-2-fluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol monohydrate, C15H20FN7O2
Authors of publication	Liu, Shao-Hua; Tang, Mi; Cheng, Li-Hua; Shen, Shi-Gang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	3
Pages of publication	505 - 506
a	5.8088 ± 0.0018 Å
b	11.667 ± 0.004 Å
c	13.104 ± 0.004 Å
α	68.724 ± 0.004°
β	84.66 ± 0.005°
γ	84.859 ± 0.004°
Cell volume	822.5 ± 0.5 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	0.0796
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1285
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
280592 (current)	2023-01-25	cif/ Adding structures of 8106586 via cif-deposit CGI script.	8106586.cif