Crystallography Open Database

Information card for entry 8107135

Preview

Coordinates	8107135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 F N3 O S
Calculated formula	C28 H20 F N3 O S
SMILES	[C@H]1(c2ccc(cc2)F)[C@@H]2C(c3c(CC2)cccc3)=NN1c1nc(cs1)c1cc2c(cccc2)o1.[C@@H]1(c2ccc(cc2)F)[C@H]2C(c3c(CC2)cccc3)=NN1c1nc(cs1)c1cc2c(cccc2)o1
Title of publication	Crystal structure of 4-(benzofuran-2-yl)-2-(3-(4-fluorophenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl)thiazole, C28H20FN3OS
Authors of publication	El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Hegazy, Amany S.; Ajarim, Mansour D.; Kariuki, Benson M.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1171 - 1173
a	9.5719 ± 0.0005 Å
b	10.7499 ± 0.0006 Å
c	10.9238 ± 0.0005 Å
α	95.47 ± 0.004°
β	102.133 ± 0.004°
γ	97.962 ± 0.004°
Cell volume	1079.3 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
283608 (current)	2023-05-09	cif/ Adding structures of 8107135 via cif-deposit CGI script.	8107135.cif