Crystallography Open Database

Information card for entry 4124899

Preview

Coordinates	4124899.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H26 Br Cl2 N3 O4
Calculated formula	C32 H26 Br Cl2 N3 O4
SMILES	Brc1ccc([C@@]23N4N([C@@H]5[C@H]2C(=O)N(c2ccccc2)C5=O)[C@@H]2C(=C[C@]4(OC3=O)c3ccccc3)CCC2)cc1.ClCCl.Brc1ccc([C@]23N4N([C@H]5[C@@H]2C(=O)N(c2ccccc2)C5=O)[C@H]2C(=C[C@@]4(OC3=O)c3ccccc3)CCC2)cc1.ClCCl
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	11.0904 ± 0.0015 Å
b	8.9712 ± 0.0012 Å
c	29.184 ± 0.004 Å
α	90°
β	99.062 ± 0.003°
γ	90°
Cell volume	2867.4 ± 0.7 Å³
Cell temperature	98 K
Ambient diffraction temperature	98 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	0.0421
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.71075 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.	4124899.cif
176098	2016-02-05	cif/ Adding structures of 4124899 via cif-deposit CGI script.	4124899.cif