Crystallography Open Database

Information card for entry 4124897

Preview

Coordinates	4124897.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Organic
Chemical name	Organic
Formula	C21 H17 Cl N2 O2
Calculated formula	C21 H17 Cl N2 O2
SMILES	O=C1O[C@@]2(N(=C1c1ccc(Cl)cc1)=N[C@H]1C(=C2)CCC1)c1ccccc1.O=C1O[C@]2(N(=C1c1ccc(Cl)cc1)=N[C@@H]1C(=C2)CCC1)c1ccccc1
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	8.8629 ± 0.0006 Å
b	9.8568 ± 0.0007 Å
c	11.5901 ± 0.0008 Å
α	64.8401 ± 0.0009°
β	72.8123 ± 0.0009°
γ	89.6362 ± 0.001°
Cell volume	867.15 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0728
Goodness-of-fit parameter for all reflections included in the refinement	1
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
177403 (current)	2016-03-04	cif/ Updating files of 4124897, 4124898, 4124899 Original log message: Adding full bibliography for 4124897--4124899.cif.	4124897.cif
176094	2016-02-05	cif/ Adding structures of 4124897 via cif-deposit CGI script.	4124897.cif