Crystallography Open Database

Information card for entry 1547169

Preview

Coordinates	1547169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H27 N O2 S
Calculated formula	C19 H27 N O2 S
SMILES	S(/N=C1/c2c(cccc2)CC[C@H]1[C@@H](O)C(=C)CC)(=O)C(C)(C)C
Title of publication	Stereodivergent Synthesis of Pseudotabersonine Alkaloids.
Authors of publication	Kazak, Mihail; Priede, Martins; Shubin, Kirill; Bartrum, Hannah E.; Poisson, Jean-François; Suna, Edgars
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	19
Pages of publication	5356 - 5359
a	7.4989 ± 0.0002 Å
b	11.9755 ± 0.0003 Å
c	20.6566 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1855.03 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0974
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
202796 (current)	2017-11-07	cif/ Updating files of 1547168, 1547169 Original log message: Adding full bibliography for 1547168--1547169.cif.	1547169.cif
200861	2017-09-14	cif/ Adding structures of 1547169 via cif-deposit CGI script.	1547169.cif