Crystallography Open Database

Information card for entry 8104738

Preview

Coordinates	8104738.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Acetyl-3-thiophene-5-(9-anthryl)-2-pyrazoline
Formula	C23 H18 N2 O S
Calculated formula	C23 H18 N2 O S
SMILES	s1c(C2=NN([C@@H](c3c4ccccc4cc4ccccc34)C2)C(=O)C)ccc1
Title of publication	Synthesis and crystal structure of the novel chiral acetyl-3-thiophene-5-(9-anthryl)-2-pyrazoline, C23H18N2OS
Authors of publication	Usman, Rabia; Khan, Arshad; Refat, Moamen S.; He, Nongyue
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	4
Pages of publication	867 - 869
a	10.414 ± 0.002 Å
b	10.589 ± 0.002 Å
c	16.872 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1860.5 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0988
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
273649 (current)	2022-03-11	cif/ Adding structures of 8104738 via cif-deposit CGI script.	8104738.cif