Crystallography Open Database

Information card for entry 4121396

Preview

Coordinates	4121396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 N2 O2
Calculated formula	C19 H22 N2 O2
SMILES	O=C1N2[C@]34N(C(=O)CC[C@]4(CCC2)CC)c2ccccc2[C@@H]3C1
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	9.782 ± 0.0003 Å
b	7.49799 ± 0.00019 Å
c	11.2172 ± 0.0003 Å
α	90°
β	107.875 ± 0.003°
γ	90°
Cell volume	783.01 ± 0.04 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	4121396.cif
107603	2014-03-20	cif/ Adding structures of 4121396 via cif-deposit CGI script.	4121396.cif