Crystallography Open Database

Information card for entry 1503405

Preview

Coordinates	1503405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 Br N2 O2
Calculated formula	C18 H19 Br N2 O2
SMILES	c1(ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)CN1[C@@H]2[C@@H](CCC1)C=C)Br.c1(ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)CN1[C@H]2[C@H](CCC1)C=C)Br
Title of publication	Highly diastereoselective synthesis of substituted pyrrolidines using a sequence of azomethine ylide cycloaddition and nucleophilic cyclization.
Authors of publication	Bélanger, Guillaume; Darsigny, Véronique; Doré, Michaël; Lévesque, François
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	7
Pages of publication	1396 - 1399
a	13.395 ± 0.004 Å
b	7.347 ± 0.003 Å
c	17.061 ± 0.012 Å
α	90°
β	92.33 ± 0.04°
γ	90°
Cell volume	1677.6 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0943
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1793
Weighted residual factors for all reflections included in the refinement	0.1995
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	1.54176 Å
Diffraction radiation type	CuKα
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.	1503405.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503405.cif
37278	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503405 via cif-deposit CGI script.	1503405.cif