Crystallography Open Database

Information card for entry 7151348

Preview

Coordinates	7151348.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6a in paper
Formula	C25 H28 Cl2 N2 O2 S
Calculated formula	C25 H28 Cl2 N2 O2 S
SMILES	s1cccc1C(=O)[C@@H]1[C@]2(c3[nH]c4ccccc4c3CCN2C(=O)CC1)CCCC.C(Cl)Cl.s1cccc1C(=O)[C@H]1[C@@]2(c3[nH]c4ccccc4c3CCN2C(=O)CC1)CCCC.C(Cl)Cl
Title of publication	A diversity oriented four-component approach to tetrahydro-beta-carbolines initiated by Sonogashira coupling.
Authors of publication	Karpov, Alexei S.; Rominger, Frank; Müller, Thomas J J
Journal of publication	Organic & biomolecular chemistry
Year of publication	2005
Journal volume	3
Journal issue	24
Pages of publication	4382 - 4391
a	24.2176 ± 0.0008 Å
b	14.582 ± 0.0005 Å
c	14.204 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5016 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0688
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1529
Weighted residual factors for all reflections included in the refinement	0.1612
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
180299 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/13.	7151348.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151348.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151348.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7151348.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7151348.cif