Crystallography Open Database

Information card for entry 4121397

Preview

Coordinates	4121397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 N2 O4
Calculated formula	C20 H26 N2 O4
SMILES	O=C1N2[C@@]34N(c5c([C@]4(O)C1)cccc5)C(=O)CC[C@]3(CCC2)CC.OC
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	8.05042 ± 0.00013 Å
b	14.5426 ± 0.0002 Å
c	15.2311 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1783.17 ± 0.05 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 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	0.0305
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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.	4121397.cif
107604	2014-03-20	cif/ Adding structures of 4121397 via cif-deposit CGI script.	4121397.cif