Crystallography Open Database

Information card for entry 1553641

Preview

Coordinates	1553641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19.5 H24.5 Cl1.5 N2
Calculated formula	C19.5 H24.5 Cl1.5 N2
SMILES	ClC(Cl)Cl.[nH]1c2[C@H]3[C@H]4N(CCc2c2c1cccc2)C[C@@H](C3)C[C@H]4CC.[nH]1c2[C@@H]3[C@@H]4N(CCc2c2ccccc12)C[C@@H](C[C@@H]4CC)C3
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	13.023 ± 0.0011 Å
b	21.0779 ± 0.0016 Å
c	12.8028 ± 0.0009 Å
α	90°
β	90.541 ± 0.008°
γ	90°
Cell volume	3514.2 ± 0.5 Å³
Cell temperature	180.01 ± 0.1 K
Ambient diffraction temperature	180.01 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1306
Residual factor for significantly intense reflections	0.0896
Weighted residual factors for significantly intense reflections	0.2077
Weighted residual factors for all reflections included in the refinement	0.2393
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
275434 (current)	2022-05-16	cif/1 Fixing some Z values and formulae	1553641.cif
235356	2019-11-23	cif/ Adding structures of 1553640, 1553641, 1553642 via cif-deposit CGI script.	1553641.cif