Crystallography Open Database

Information card for entry 1551745

Preview

Coordinates	1551745.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Cocrystallization of two tautomers : 1-phenyl-3-(propan-2-yl) -1,2-dihydro-pyrazol-5-one and 1-phenyl-3-(propan-2-yl)- 1H-pyrazol-5-ol"
Formula	C36 H42 N6 O3
Calculated formula	C36 H42 N6 O3
SMILES	N1(NC(=CC1=O)C(C)C)c1ccccc1.n1(nc(cc1O)C(C)C)c1ccccc1.n1(nc(cc1O)C(C)C)c1ccccc1
Title of publication	Cocrystallization of Two Tautomers: 1-Phenyl-3-(propan-2-yl)-1,2-dihydropyrazol-5-one and 1-Phenyl-3-(propan-2-yl)-1H-pyrazol-5-ol
Authors of publication	KAPOOR, Kamini; GUPTA, Vivek K.; VYAS, Poorvesh M.; JOSHI, Mihir J.; TADA, Satish D.; SAROTHIA, Satish M.; JOSHI, H. S.
Journal of publication	X-ray Structure Analysis Online
Year of publication	2011
Journal volume	27
Pages of publication	59
a	11.1593 ± 0.0003 Å
b	11.2247 ± 0.0003 Å
c	14.114 ± 0.0004 Å
α	73.333 ± 0.003°
β	88.286 ± 0.002°
γ	82.767 ± 0.002°
Cell volume	1680.13 ± 0.08 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	0.0556
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
216357 (current)	2019-06-20	cif/ Adding structures of 1551745 via cif-deposit CGI script.	1551745.cif