Crystallography Open Database

Information card for entry 7155949

Preview

Coordinates	7155949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10.25 Cl5.88 D0.88 N O3
Calculated formula	C15 H10.248 Cl5.876 D0.876 N O3
Title of publication	A pseudopericyclic [3,5]-sigmatropic rearrangement of a coumarin trichloroacetimidate derivative.
Authors of publication	Rajale, Trideep; Sharma, Shikha; Unruh, Daniel K.; Stroud, Daniel A.; Birney, David M.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	6
Pages of publication	874 - 879
a	11.5591 ± 0.0009 Å
b	13.2129 ± 0.0011 Å
c	12.0726 ± 0.001 Å
α	90°
β	90.884 ± 0.001°
γ	90°
Cell volume	1843.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0334
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0699
Weighted residual factors for all reflections included in the refinement	0.0731
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
230721 (current)	2019-11-17	cif/ Updating files of 7155949 Original log message: Adding full bibliography for 7155949.cif.	7155949.cif
202397	2017-10-28	cif/ Adding structures of 7155949 via cif-deposit CGI script.	7155949.cif