Crystallography Open Database

Information card for entry 4121451

Preview

Coordinates	4121451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 Cl N O3
Calculated formula	C17 H16 Cl N O3
SMILES	c1(ccc(cc1)[C@@H]1[C@H]2C(=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	6.5811 ± 0.0011 Å
b	7.0763 ± 0.0012 Å
c	33.062 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1539.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0757
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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.	4121451.cif
107784	2014-03-22	cif/ Adding structures of 4121451 via cif-deposit CGI script.	4121451.cif