Crystallography Open Database

Information card for entry 4513347

Preview

Coordinates	4513347.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-(2-Methyl-4-phenyl-2,3,3a,4-terahydro-chromeno[4,3-c]pyrazol-3-yl)-phenol
Formula	C23 H22 N2 O3
Calculated formula	C23 H22 N2 O3
SMILES	O.O1c2c(C3=NN([C@@H]([C@H]3[C@@H]1c1ccccc1)c1ccc(O)cc1)C)cccc2.O.O1c2c(C3=NN([C@H]([C@@H]3[C@H]1c1ccccc1)c1ccc(O)cc1)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	5.9801 ± 0.0001 Å
b	21.5852 ± 0.0006 Å
c	30.3091 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3912.35 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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.	4513347.cif
139763	2015-06-30	cif/ Adding structures of 4513347 via cif-deposit CGI script.	4513347.cif