Crystallography Open Database

Information card for entry 7158025

Preview

Coordinates	7158025.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 N2 O4 S
Calculated formula	C19 H26 N2 O4 S
SMILES	S(=O)(=O)(N1[C@H]2[C@H](OC(=O)N3CCCC3)C[C@@H](CC1)C2)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H]2[C@@H](OC(=O)N3CCCC3)C[C@H](CC1)C2)c1ccc(cc1)C
Title of publication	Diastereoselective synthesis of conformationally restricted KOR agonists.
Authors of publication	Ilari, Denise; Maskri, Sarah; Schepmann, Dirk; Köhler, Jens; Daniliuc, Constantin G.; Koch, Oliver; Wünsch, Bernhard
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	18
Pages of publication	4082 - 4099
a	8.5936 ± 0.0002 Å
b	9.1593 ± 0.0002 Å
c	11.8002 ± 0.0003 Å
α	97.475 ± 0.001°
β	95.711 ± 0.001°
γ	98.379 ± 0.001°
Cell volume	904.42 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
266176 (current)	2021-06-05	cif/ Updating files of 7158025 Original log message: Adding full bibliography for 7158025.cif.	7158025.cif
264270	2021-04-17	cif/ Adding structures of 7158025 via cif-deposit CGI script.	7158025.cif