Crystallography Open Database

Information card for entry 7158163

Preview

Coordinates	7158163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 N4 O2 S2
Calculated formula	C15 H16 N4 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	10.1096 ± 0.0003 Å
b	8.1557 ± 0.0002 Å
c	10.7216 ± 0.0004 Å
α	90°
β	110.545 ± 0.004°
γ	90°
Cell volume	827.78 ± 0.05 Å³
Cell temperature	99.97 ± 0.11 K
Ambient diffraction temperature	99.97 ± 0.11 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	0.0388
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7158163.cif
267273	2021-07-06	cif/ Adding structures of 7158162, 7158163 via cif-deposit CGI script.	7158163.cif