Crystallography Open Database

Information card for entry 1553642

Preview

Coordinates	1553642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N3
Calculated formula	C18 H19 N3
SMILES	c12ccccc1c1CCN3C[C@@H]4C[C@@H]([C@H]3[C@H](c1[nH]2)C4)C#N.c12ccccc1c1CCN3C[C@H]4C[C@H]([C@@H]3[C@@H](c1[nH]2)C4)C#N
Title of publication	Enantioselective synthesis of <i>Iboga</i> alkaloids and vinblastine <i>via</i> rearrangements of quaternary ammoniums.
Authors of publication	Zhang, Yun; Xue, Yibin; Li, Gang; Yuan, Haosen; Luo, Tuoping
Journal of publication	Chemical science
Year of publication	2016
Journal volume	7
Journal issue	8
Pages of publication	5530 - 5536
a	12.2491 ± 0.0009 Å
b	35.949 ± 0.003 Å
c	13.088 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	5763.2 ± 0.9 Å³
Cell temperature	100.02 ± 0.18 K
Ambient diffraction temperature	100.02 ± 0.18 K
Number of distinct elements	3
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
235356 (current)	2019-11-23	cif/ Adding structures of 1553640, 1553641, 1553642 via cif-deposit CGI script.	1553642.cif