Crystallography Open Database

Information card for entry 1502806

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Structure parameters

Formula	C20 H23 N O4
Calculated formula	C20 H23 N O4
SMILES	O(c1cc2CCN3[C@H](c2cc1OC)Cc1cc(O)c(OC)cc1C3)C
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	7.2621 ± 0.0012 Å
b	8.0445 ± 0.0013 Å
c	28.318 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1654.3 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 1 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	0.0326
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1502806.cif
176729	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.	1502806.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502806.cif
36765	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502805, 1502806 via cif-deposit CGI script.	1502806.cif