Crystallography Open Database

Information card for entry 7158162

Preview

Coordinates	7158162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 N5 O2 S2
Calculated formula	C17 H19 N5 O2 S2
Title of publication	Chalcogen bonding mediates the formation of supramolecular helices of azapeptides in crystals.
Authors of publication	Shi, Di; Cao, Jinlian; Weng, Peimin; Yan, Xiaosheng; Li, Zhao; Jiang, Yun-Bao
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	29
Pages of publication	6397 - 6401
a	9.0334 ± 0.0002 Å
b	8.7125 ± 0.0002 Å
c	12.1508 ± 0.0003 Å
α	90°
β	94.034 ± 0.002°
γ	90°
Cell volume	953.94 ± 0.04 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
268910 (current)	2021-09-06	cif/ Updating files of 7158162, 7158163 Original log message: Adding full bibliography for 7158162--7158163.cif.	7158162.cif
267273	2021-07-06	cif/ Adding structures of 7158162, 7158163 via cif-deposit CGI script.	7158162.cif