Crystallography Open Database

Information card for entry 4121452

Preview

Coordinates	4121452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 Cl N2 O3
Calculated formula	C17 H17 Cl N2 O3
SMILES	c1(ccc(cc1)[C@@H]1[C@H]2/C(=N/O)[C@@H]([C@H](C(=O)OC)N1)C=CC=C2)Cl.c1(ccc(cc1)[C@H]1[C@@H]2/C(=N/O)[C@H]([C@@H](C(=O)OC)N1)C=CC=C2)Cl
Title of publication	Cu(I)-Catalyzed Regio- and Stereoselective [6 + 3] Cycloaddition of Azomethine Ylides with Tropone: An Efficient Asymmetric Access to Bridged Azabicyclo[4.3.1]decadienes.
Authors of publication	Teng, Huai-Long; Yao, Lu; Wang, Chun-Jiang
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	10
Pages of publication	4075 - 4080
a	23.505 ± 0.003 Å
b	15.5207 ± 0.0017 Å
c	20.919 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7631.5 ± 1.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0807
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1611
Weighted residual factors for all reflections included in the refinement	0.1793
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
179016 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/14.	4121452.cif
107785	2014-03-22	cif/ Adding structures of 4121452 via cif-deposit CGI script.	4121452.cif