Crystallography Open Database

Information card for entry 4513346

Preview

Coordinates	4513346.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(2-Methyl-4-phenyl-2,3,3a,4-tetrahydro-chromeno[4,3-c]pyrazol-3-yl)-benzonitrile
Formula	C24 H19 N3 O
Calculated formula	C24 H19 N3 O
SMILES	O1c2c(C3=NN([C@H]([C@@H]3[C@H]1c1ccccc1)c1cc(C#N)ccc1)C)cccc2.O1c2c(C3=NN([C@@H]([C@H]3[C@@H]1c1ccccc1)c1cc(C#N)ccc1)C)cccc2
Title of publication	Role of Crystal Packing and Weak Intermolecular Interactions in the Solid State Fluorescence ofN-Methylpyrazoline Derivatives
Authors of publication	Kupcewicz, Bogumiła; Małecka, Magdalena
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	8
Pages of publication	3893
a	8.9469 ± 0.0003 Å
b	12.4892 ± 0.0005 Å
c	16.8658 ± 0.0007 Å
α	100.516 ± 0.004°
β	90.244 ± 0.003°
γ	91.525 ± 0.003°
Cell volume	1852.19 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0449
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
154565 (current)	2015-09-05	cif/ Updating files of 4513345, 4513346, 4513347, 4513348, 4513349, 4513350 Original log message: Adding full bibliography for 4513345--4513350.cif.	4513346.cif
139762	2015-06-30	cif/ Adding structures of 4513346 via cif-deposit CGI script.	4513346.cif