Crystallography Open Database

Information card for entry 7113610

Preview

Coordinates	7113610.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H32 Br N O2
Calculated formula	C24 H32 Br N O2
SMILES	[C@H]1(C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)OC(=O)[C@@]1([C@H]2C=C[C@H](C2)NC1)Br
Title of publication	Stereoselective aza-Diels‒Alder reactions with 2H-azirines as dienophiles furnishing highly functionalized tetrahydropyridines
Authors of publication	Timén, Åsa Sjöholm; Fischer, Andreas; Somfai, Peter
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	10
Pages of publication	1150 - 1151
a	6.5565 ± 0.0012 Å
b	10.915 ± 0.002 Å
c	30.422 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2177.1 ± 0.7 Å³
Cell temperature	100 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	0.0794
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7103640
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210411 (current)	2018-09-04	cif/7/ Updating bibliography in entries 7103640, 7113610. Marking entry 7113610 as a duplicate of entry 7103640.	7113610.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113610.cif
115161	2014-06-02	cif/ Adding structures of 7113610 via cif-deposit CGI script.	7113610.cif