Crystallography Open Database

Information card for entry 4124898

Preview

Coordinates	4124898.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Br-compound
Formula	C21 H17 Br N2 O2
Calculated formula	C21 H17 Br N2 O2
Title of publication	Unprecedented Intramolecular [4 + 2]-Cycloaddition between a 1,3-Diene and a Diazo Ester.
Authors of publication	Qiu, Huang; Srinivas, Harathi D.; Zavalij, Peter Y.; Doyle, Michael P.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	6
Pages of publication	1808 - 1811
a	37.08 ± 0.002 Å
b	5.9219 ± 0.0004 Å
c	16.7844 ± 0.0011 Å
α	90°
β	98.6252 ± 0.001°
γ	90°
Cell volume	3643.9 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
177403 (current)	2016-03-04	cif/ Updating files of 4124897, 4124898, 4124899 Original log message: Adding full bibliography for 4124897--4124899.cif.	4124898.cif
176096	2016-02-05	cif/ Adding structures of 4124898 via cif-deposit CGI script.	4124898.cif