Crystallography Open Database

Information card for entry 1516343

Preview

Coordinates	1516343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H24 N2 O2
Calculated formula	C19 H24 N2 O2
SMILES	OC[C@@]12N(CCc3c4c([nH]c13)cccc4)CC(=C\C)\[C@@H]2CCO.OC[C@]12N(CCc3c4c([nH]c13)cccc4)CC(=C\C)\[C@H]2CCO
Title of publication	Total synthesis of indole alkaloid (±)-subincanadine e.
Authors of publication	Tian, Jingjing; Du, Qiuchen; Guo, Rui; Li, Yun; Cheng, Bin; Zhai, Hongbin
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	12
Pages of publication	3173 - 3175
a	13.7462 ± 0.0017 Å
b	11.9167 ± 0.0019 Å
c	12.602 ± 0.0011 Å
α	90°
β	106.292 ± 0.011°
γ	90°
Cell volume	1981.4 ± 0.4 Å³
Cell temperature	294.16 ± 0.1 K
Ambient diffraction temperature	294.16 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1708
Weighted residual factors for all reflections included in the refinement	0.1895
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	1516343.cif
119299	2014-07-05	cif/ Updating files of 1516343 Original log message: Adding full bibliography for 1516343.cif.	1516343.cif
114657	2014-05-29	cif/ Adding structures of 1516343 via cif-deposit CGI script.	1516343.cif