Crystallography Open Database

Information card for entry 1505829

Preview

Coordinates	1505829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H29 Cl N2 O2
Calculated formula	C20 H29 Cl N2 O2
SMILES	[Cl-].O[C@@]12CC[N+]3(CCc4c([nH]c5c4cccc5)[C@]13C)C[C@H]2CC.OC.[Cl-].O[C@]12CC[N+]3(CCc4c([nH]c5c4cccc5)[C@@]13C)C[C@@H]2CC.OC
Title of publication	Facile construction of the pentacyclic framework of subincanadine B. Synthesis of 20-deethylenylated subincanadine B and 19,20-dihydrosubincanadine B.
Authors of publication	Liu, Yanqin; Luo, Shengjun; Fu, Xingnian; Fang, Fang; Zhuang, Zeyang; Xiong, Wanting; Jia, Xueshun; Zhai, Hongbin
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	1
Pages of publication	115 - 118
a	9.6531 ± 0.001 Å
b	10.8282 ± 0.0011 Å
c	18.872 ± 0.002 Å
α	90°
β	101.196 ± 0.002°
γ	90°
Cell volume	1935.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1459
Weighted residual factors for all reflections included in the refinement	0.159
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
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.	1505829.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505829.cif
47774	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505829 via cif-deposit CGI script.	1505829.cif