Crystallography Open Database

Information card for entry 1502889

Preview

Coordinates	1502889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 Cl N O
Calculated formula	C13 H14 Cl N O
SMILES	ClC[C@@H]1c2c(N3[C@@H](C1)CCC3=O)cccc2.ClC[C@H]1c2c(N3[C@H](C1)CCC3=O)cccc2
Title of publication	Highly stereoselective 7-endo-trig/ring contraction cascade to construct pyrrolo[1,2-a]quinoline derivatives.
Authors of publication	Li, Xinyu; Li, Cheng; Zhang, Wenjing; Lu, Xiang; Han, Shiqing; Hong, Ran
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	8
Pages of publication	1696 - 1699
a	12.1392 ± 0.0007 Å
b	9.3921 ± 0.0005 Å
c	10.1486 ± 0.0005 Å
α	90°
β	96.634 ± 0.001°
γ	90°
Cell volume	1149.32 ± 0.11 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	1502889.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502889.cif
36841	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502889 via cif-deposit CGI script.	1502889.cif