Crystallography Open Database

Information card for entry 4513348

Preview

Coordinates	4513348.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(4-chloro-phenyl)-2-methyl-4-phenyl-2,3,3a,4-tetrahydro-chromeno [4,3-c]pyrazole
Formula	C23 H19 Cl N2 O
Calculated formula	C23 H19 Cl N2 O
SMILES	Clc1ccc([C@H]2[C@H]3C(=NN2C)c2c(O[C@@H]3c3ccccc3)cccc2)cc1.Clc1ccc([C@@H]2[C@@H]3C(=NN2C)c2c(O[C@H]3c3ccccc3)cccc2)cc1
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	8.882 ± 0.001 Å
b	10.347 ± 0.001 Å
c	12.847 ± 0.003 Å
α	112.895 ± 0.001°
β	107.41 ± 0.03°
γ	68.403 ± 0.001°
Cell volume	994.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.04
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.6 Å
Diffraction radiation type	synchrotron
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.	4513348.cif
139764	2015-06-30	cif/ Adding structures of 4513348 via cif-deposit CGI script.	4513348.cif