Crystallography Open Database

Information card for entry 7246189

Preview

Coordinates	7246189.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cyclo(Val-Oxz-D-Val-Thz-Phg-Oxz-D-Val-Thz).dimethylacetamide
Formula	C42 H56 N9 O7 S2
Calculated formula	C42 H56 N9 O7 S2
Title of publication	Experimental evidence for CH⋯π interaction-mediated stabilization of the square form in phenylglycine-incorporated ascidiacyclamide
Authors of publication	Asano, Akiko; Minoura, Katsuhiko; Yamada, Takeshi; Doi, Mitsunobu
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	4
Pages of publication	2458 - 2466
a	18.269 ± 0.006 Å
b	12.967 ± 0.004 Å
c	11.641 ± 0.004 Å
α	90°
β	123.754 ± 0.004°
γ	90°
Cell volume	2292.8 ± 1.3 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1249
Residual factor for significantly intense reflections	0.1071
Weighted residual factors for significantly intense reflections	0.2655
Weighted residual factors for all reflections included in the refinement	0.278
Goodness-of-fit parameter for all reflections included in the refinement	1.141
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
280486 (current)	2023-01-21	cif/ Adding structures of 7246188, 7246189 via cif-deposit CGI script.	7246189.cif