Crystallography Open Database

Information card for entry 7121117

Preview

Coordinates	7121117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 N2 O2 S
Calculated formula	C27 H22 N2 O2 S
SMILES	S(=O)(=O)(N1C=C(c2c3c(n4c2c(cc2c4cccc2)C1)cccc3)C)c1ccc(cc1)C
Title of publication	Synthesis of indolizine derivatives containing eight-membered rings via a gold-catalyzed two-fold hydroarylation of diynes.
Authors of publication	Liu, Ruixing; Wang, Qiang; Wei, Yin; Shi, Min
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	10
Pages of publication	1225 - 1228
a	14.938 ± 0.005 Å
b	7.167 ± 0.002 Å
c	19.366 ± 0.007 Å
α	90°
β	90.97 ± 0.007°
γ	90°
Cell volume	2073 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1244
Residual factor for significantly intense reflections	0.0918
Weighted residual factors for significantly intense reflections	0.1966
Weighted residual factors for all reflections included in the refinement	0.2137
Goodness-of-fit parameter for all reflections included in the refinement	1.165
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
228004 (current)	2019-11-17	cif/ Updating files of 7121115, 7121116, 7121117 Original log message: Adding full bibliography for 7121115--7121117.cif.	7121117.cif
204954	2018-01-09	cif/ Adding structures of 7121115, 7121116, 7121117 via cif-deposit CGI script.	7121117.cif