Crystallography Open Database

Information card for entry 1503955

Preview

Coordinates	1503955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H42 N2 O4
Calculated formula	C31 H42 N2 O4
SMILES	c1(ccc2CCCN(C)c2c1c1c2c(CCCN2C)ccc1OC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O
Title of publication	Design, synthesis and optical resolution of new bifunctional ligand: 1,1'-dimethyl-octahydro-8,8'-biquinoline-7,7'-diol.
Authors of publication	Xiao, Jian; Loh, Teck-Peng
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	13
Pages of publication	2876 - 2879
a	12.3403 ± 0.0004 Å
b	14.6166 ± 0.0004 Å
c	15.2085 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2743.21 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0596
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1319
Goodness-of-fit parameter for all reflections included in the refinement	1.184
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1503955.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503955.cif
39213	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503955 via cif-deposit CGI script.	1503955.cif