Crystallography Open Database

Information card for entry 8107139

Preview

Coordinates	8107139.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-[(Benzo[1,3]dioxol-5-ylmethylene)-amino]-1,5-dimethyl-2-phenyl-1,2-dihydro -pyrazol-3-one
Chemical name	4-[(Benzo[1,3]dioxol-5-ylmethylene)-amino]-1,5-dimethyl-2-phenyl-1,2-dihydro -pyrazol-3-one
Formula	C19 H17 N3 O3
Calculated formula	C19 H17 N3 O3
SMILES	c1(ccccc1)N1C(=O)C(=C(C)N1C)/N=C/c1ccc2c(c1)OCO2
Title of publication	The crystal structure of 4-[(benzo[1,3]dioxol-5-ylmethylene)-amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one, C19H17N3O3
Authors of publication	Aqlan, Faisal M. S.; Nadeem Arshad, Muhammad; Asiri, Abdullah M.; Khan, Khalid A.; Zayed, Mohie E. M.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1181 - 1183
a	7.1173 ± 0.0004 Å
b	25.051 ± 0.002 Å
c	9.3822 ± 0.0008 Å
α	90°
β	100.484 ± 0.006°
γ	90°
Cell volume	1644.9 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1034
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1237
Weighted residual factors for all reflections included in the refinement	0.1457
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283612 (current)	2023-05-09	cif/ Adding structures of 8107139 via cif-deposit CGI script.	8107139.cif