Crystallography Open Database

Information card for entry 7247940

Preview

Coordinates	7247940.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Phe(Me)ASC
Chemical name	cyclo(Phe(Me)-Oxz-D-Val-Thz-Ile-Oxz-D-Val-Thz).MeCN
Formula	C42 H55 N9 O6 S2
Calculated formula	C42 H55 N9 O6 S2
SMILES	N1[C@@H](Cc2ccc(cc2)C)C2=N[C@@H]([C@@H](C)O2)C(=O)N[C@H](C(C)C)c2nc(cs2)C(=O)N[C@@H]([C@H](CC)C)C2=N[C@@H]([C@@H](C)O2)C(=O)N[C@H](C(C)C)c2nc(cs2)C1=O.N#CC
Title of publication	Electronic substituent effect on the conformation of a phenylalanine-incorporated cyclic peptide
Authors of publication	Asano, Akiko; Kawanami, Yukiko; Fujita, Mao; Yano, Yuta; Ide, Rio; Minoura, Katsuhiko; Kato, Takuma; Doi, Mitsunobu
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	2
Pages of publication	1062 - 1071
a	15.6599 ± 0.0013 Å
b	16.5029 ± 0.0014 Å
c	17.2608 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4460.8 ± 0.6 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.1719
Weighted residual factors for all reflections included in the refinement	0.1749
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
288629 (current)	2024-01-03	cif/ Adding structures of 7247940, 7247941, 7247942, 7247943, 7247944, 7247945 via cif-deposit CGI script.	7247940.cif