Crystallography Open Database

Information card for entry 1502805

Preview

Coordinates	1502805.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28 Cl N O6
Calculated formula	C20 H28 Cl N O6
SMILES	[Cl-].O(c1cc2CC[NH+]3[C@H](c2cc1OC)Cc1ccc(OC)c(O)c1C3)C.O.O
Title of publication	Enantioselective total synthesis and X-ray structures of the tetrahydroprotoberberine alkaloids (-)-(S)-tetrahydropalmatrubine and (-)-(S)-corytenchine.
Authors of publication	Zein, Ahmed L.; Dawe, Louise N.; Georghiou, Paris E.
Journal of publication	Journal of natural products
Year of publication	2010
Journal volume	73
Journal issue	8
Pages of publication	1427 - 1430
a	11.197 ± 0.006 Å
b	7.218 ± 0.004 Å
c	12.421 ± 0.007 Å
α	90°
β	99.841 ± 0.011°
γ	90°
Cell volume	989.1 ± 0.9 Å³
Cell temperature	153 ± 1 K
Ambient diffraction temperature	153 ± 1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1105
Residual factor for significantly intense reflections	0.0962
Weighted residual factors for significantly intense reflections	0.2503
Weighted residual factors for all reflections included in the refinement	0.2646
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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.	1502805.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502805.cif
36765	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502805, 1502806 via cif-deposit CGI script.	1502805.cif