Crystallography Open Database

Information card for entry 1540610

Preview

Coordinates	1540610.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H30 N2 O4 S
Calculated formula	C22 H30 N2 O4 S
SMILES	c1cc(ccc1S(=O)(=O)N=C1[C@@H]2CCN1CCCCC=C[C@]2(C(=O)OCC)C)C.c1cc(ccc1S(=O)(=O)N=C1[C@H]2CCN1CCCCC=C[C@@]2(C(=O)OCC)C)C
Title of publication	Stereoselective Construction of Bridged trans-aza-Bicyclo[7/6,3/2,1]alkenyl Imines through Ring Expansion aza-Cope Rearrangement.
Authors of publication	Shen, Mei-Hua; Xu, Ke; Sun, Chu-Han; Xua, Hua-Dong
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	22
Pages of publication	5598 - 5601
a	7.7796 ± 0.0013 Å
b	34.171 ± 0.006 Å
c	8.2694 ± 0.0014 Å
α	90°
β	93.715 ± 0.005°
γ	90°
Cell volume	2193.7 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2189
Residual factor for significantly intense reflections	0.1536
Weighted residual factors for significantly intense reflections	0.2663
Weighted residual factors for all reflections included in the refinement	0.2998
Goodness-of-fit parameter for all reflections included in the refinement	1.16
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
170760 (current)	2015-12-06	cif/ Adding structures of 1540610 via cif-deposit CGI script.	1540610.cif