Crystallography Open Database

Information card for entry 4121395

Preview

Coordinates	4121395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 Cl3 N2 O3
Calculated formula	C20 H23 Cl3 N2 O3
SMILES	O[C@@]12N3C(=O)C=C2c2c(NC(=O)CC[C@]1(CCC3)CC)cccc2.C(Cl)(Cl)Cl.O[C@]12N3C(=O)C=C2c2c(NC(=O)CC[C@@]1(CCC3)CC)cccc2.C(Cl)(Cl)Cl
Title of publication	Enantioselective Total Syntheses of Leuconolam-Leuconoxine-Mersicarpine Group Monoterpene Indole Alkaloids
Authors of publication	Zhengren Xu; Qian Wang; Jieping Zhu
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	19127 - 19130
a	9.3613 ± 0.0003 Å
b	12.1715 ± 0.0004 Å
c	17.8394 ± 0.0006 Å
α	90°
β	97.558 ± 0.003°
γ	90°
Cell volume	2014.98 ± 0.12 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.0416
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179015 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13.	4121395.cif
107602	2014-03-20	cif/ Adding structures of 4121395 via cif-deposit CGI script.	4121395.cif