Crystallography Open Database

Information card for entry 1502339

Preview

Coordinates	1502339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 N2 O2 S
Calculated formula	C26 H26 N2 O2 S
SMILES	c1(ccccc1)[C@H]1[C@@H](c2c(cccc2)N([C@H]1CCC)S(=O)(=O)c1ccc(C)cc1)C#N
Title of publication	Ring opening/C-N cyclization of activated aziridines with carbon nucleophiles: highly diastereo- and enantioselective synthesis of tetrahydroquinolines.
Authors of publication	Ghorai, Manas K.; Nanaji, Y.; Yadav, A. K.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	16
Pages of publication	4256 - 4259
a	9.314 ± 0.005 Å
b	12.85 ± 0.005 Å
c	9.334 ± 0.005 Å
α	90 ± 0.005°
β	95.772 ± 0.005°
γ	90 ± 0.005°
Cell volume	1111.5 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
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	0.0651
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	1.138
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1502339.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502339.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502339.cif
35639	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502336, 1502337, 1502338, 1502339 via cif-deposit CGI script.	1502339.cif