Crystallography Open Database

Information card for entry 8105678

Preview

Coordinates	8105678.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-((2-(4,5-dihydro-1,5-diphenyl-1H-pyrazol-3-yl)anthracen-10-yl) methyl)morpholine
Formula	C34 H31 N3 O
Calculated formula	C34 H31 N3 O
SMILES	O1CCN(Cc2c3ccc(C4=NN(c5ccccc5)C(c5ccccc5)C4)cc3cc3c2cccc3)CC1
Title of publication	The crystal structure of 4-((2-(4,5-dihydro-1,5-diphenyl-1H-pyrazol-3-yl)anthracen-10-yl) methyl)morpholine, C34H31N3O
Authors of publication	Bo, Zhao; Lin, Cai; Jiewei, Luo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	3
Pages of publication	451 - 452
a	26.803 ± 0.005 Å
b	5.8243 ± 0.0012 Å
c	16.893 ± 0.003 Å
α	90°
β	98.53 ± 0.03°
γ	90°
Cell volume	2608 ± 0.9 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1092
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.1791
Weighted residual factors for all reflections included in the refinement	0.2028
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
276754 (current)	2022-07-11	cif/ Adding structures of 8105678 via cif-deposit CGI script.	8105678.cif