Crystallography Open Database

Information card for entry 1502892

Preview

Coordinates	1502892.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	sa250
Chemical name	(±)-(1R,2S,7S)- 2-Benzyl -6-methylene-N-tosyl 3-aza-bicyclo[5.3.0]decane
Formula	C24 H29 N O2 S
Calculated formula	C24 H29 N O2 S
SMILES	S(=O)(=O)(N1[C@H]([C@H]2[C@@H](C(=C)CC1)CCC2)Cc1ccccc1)c1ccc(cc1)C
Title of publication	Reaction of alpha-ene-vinylcyclopropanes: type II intramolecular [5+2] cycloaddition or [3+2] cycloaddition?
Authors of publication	Li, Qian; Jiang, Guo-Jie; Jiao, Lei; Yu, Zhi-Xiang
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	6
Pages of publication	1332 - 1335
a	14.89 ± 0.005 Å
b	8.125 ± 0.003 Å
c	19.134 ± 0.007 Å
α	90°
β	112.53 ± 0.004°
γ	90°
Cell volume	2138.2 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Ambient diffracton pressure	100 kPa
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502892.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502892.cif
36844	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502892 via cif-deposit CGI script.	1502892.cif