Crystallography Open Database

Information card for entry 1547168

Preview

Coordinates	1547168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 N O3 S
Calculated formula	C21 H25 N O3 S
SMILES	S(=O)(=O)(/N=C1/c2ccccc2CC[C@@H]1[C@H](O)c1ccccc1)C(C)(C)C.S(=O)(=O)(/N=C/1[C@@H](CCc2ccccc12)[C@@H](O)c1ccccc1)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	12.5138 ± 0.0003 Å
b	17.6266 ± 0.0004 Å
c	19.7375 ± 0.0004 Å
α	90°
β	117.443 ± 0.001°
γ	90°
Cell volume	3863.7 ± 0.15 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	5
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	0.0946
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1297
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1547168.cif
202796	2017-11-07	cif/ Updating files of 1547168, 1547169 Original log message: Adding full bibliography for 1547168--1547169.cif.	1547168.cif
200860	2017-09-14	cif/ Adding structures of 1547168 via cif-deposit CGI script.	1547168.cif