Crystallography Open Database

Information card for entry 1553640

Preview

Coordinates	1553640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 N2 O3
Calculated formula	C19 H18 N2 O3
SMILES	c12c([C@]3(C[C@H](C(=O)N3CC1)CC#C)C(=O)OC)[nH]c1c2cccc1
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	9.37666 ± 0.00019 Å
b	9.37666 ± 0.00019 Å
c	36.6305 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3220.62 ± 0.14 Å³
Cell temperature	180.01 ± 0.1 K
Ambient diffraction temperature	180.01 ± 0.1 K
Number of distinct elements	4
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
235356 (current)	2019-11-23	cif/ Adding structures of 1553640, 1553641, 1553642 via cif-deposit CGI script.	1553640.cif