Crystallography Open Database

Information card for entry 7105722

Preview

Coordinates	7105722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H33 B3 N4 O3
Calculated formula	C14 H33 B3 N4 O3
SMILES	[BH2]1[N]2([B]3([N]([BH3])([C@H](CO3)C)C[C@@H]2C)OC2N(C[C@H](C)[N]1=2)[C@H](CO)C)C
Title of publication	Pseudo alkaloid from Ala-Ala dipeptide. A novel synthetic approach towards complex molecular framework.
Authors of publication	Vellaisamy Kasipandi; Venkatachalam Ramkumar
Journal of publication	Chem.Commun.
Year of publication	2010
Journal volume	46
Pages of publication	9212
a	10.7127 ± 0.0015 Å
b	11.689 ± 0.0016 Å
c	15.5054 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1941.6 ± 0.4 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	0.0798
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7105722.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7105722.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105722.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.	7105722.cif
3882	2010-12-07	../uploads/cif-deposit/cod/cif Adding structures of 7105722 via cif-deposit CGI script.	7105722.cif