Crystallography Open Database

Information card for entry 7246188

Preview

Coordinates	7246188.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Val,Chg]ASC
Chemical name	c(Val-Oxz-dval-Thz-Chg-Oxz-dval-Thz)2.DMA
Formula	C41 H61 N9 O7 S2
Calculated formula	C41 H61 N9 O7 S2
SMILES	O=C(N(C)C)C.N1[C@@H](C(C)C)C2=N[C@H](C(=O)N[C@H](C(C)C)c3nc(C(=O)N[C@@H](C4CCCCC4)C4=N[C@H](C(=O)N[C@H](C(C)C)c5nc(C1=O)cs5)[C@H](O4)C)cs3)[C@H](O2)C
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	12.012 ± 0.002 Å
b	12.909 ± 0.003 Å
c	14.885 ± 0.003 Å
α	90°
β	97.85 ± 0.03°
γ	90°
Cell volume	2286.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0657
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1733
Weighted residual factors for all reflections included in the refinement	0.1754
Goodness-of-fit parameter for all reflections included in the refinement	0.744
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	7246188.cif