Crystallography Open Database

Information card for entry 1504910

Preview

Coordinates	1504910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 Cl N O
Calculated formula	C12 H16 Cl N O
SMILES	[NH+]12CC[C@@](O)(C)[C@H]1Cc1ccccc21.[Cl-]
Title of publication	Electroreductive intramolecular coupling of 1-indolealkanones.
Authors of publication	Kise, Naoki; Mano, Toshiyuki; Sakurai, Toshihiko
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	20
Pages of publication	4617 - 4620
a	8.2102 ± 0.0007 Å
b	10.2452 ± 0.0013 Å
c	13.693 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1151.8 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.033
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.0729
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71075 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.	1504910.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504910.cif
42454	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504910 via cif-deposit CGI script.	1504910.cif