Crystallography Open Database

Information card for entry 1504100

Preview

Coordinates	1504100.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 Cl N O
Calculated formula	C14 H14 Cl N O
SMILES	ClC1Cc2n(c3c(c2C=O)cccc3)CCC1
Title of publication	Photoinduced Intramolecular addition of 3-acyl-2-haloindoles to alkenes.
Authors of publication	Lu, Shen-Ci; Duan, Xiao-Yong; Shi, Zong-Jun; Li, Bing; Ren, Yu-Wei; Zhang, Wei; Zhang, Yong-Hui; Tu, Zhi-Feng
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	17
Pages of publication	3902 - 3905
a	9.237 ± 0.0007 Å
b	15.927 ± 0.0012 Å
c	7.966 ± 0.0006 Å
α	90°
β	93.364 ± 0.001°
γ	90°
Cell volume	1169.92 ± 0.15 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	0.0409
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	1504100.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504100.cif
39367	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504100 via cif-deposit CGI script.	1504100.cif