Crystallography Open Database

Information card for entry 7124847

Preview

Coordinates	7124847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H27 I N2 O2 S
Calculated formula	C31 H27 I N2 O2 S
Title of publication	Intermolecular iodofunctionalization of allenamides with indoles, pyrroles, and furans: synthesis of iodine-substituted Z-enamides.
Authors of publication	Li, Honghe; Li, Xiaoxiao; Zhao, Zhigang; Ma, Ting; Sun, Chenyang; Yang, Bowen
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	66
Pages of publication	10167 - 10170
a	9.6062 ± 0.0002 Å
b	11.1759 ± 0.0002 Å
c	25.6122 ± 0.0004 Å
α	90°
β	92.1354 ± 0.0018°
γ	90°
Cell volume	2747.76 ± 0.09 Å³
Cell temperature	217.05 ± 0.1 K
Ambient diffraction temperature	217.05 ± 0.1 K
Number of distinct elements	6
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	0.0627
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1498
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
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
234282 (current)	2019-11-23	cif/ Adding structures of 7124847, 7124848 via cif-deposit CGI script.	7124847.cif