Crystallography Open Database

Information card for entry 7247944

Preview

Coordinates	7247944.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Phe(4Br)_ASC
Formula	C40 H50.5 Br N8.5 O6 S2
Calculated formula	C40 H50.5 Br N8.5 O6 S2
SMILES	N#CC.N1[C@@H](Cc2ccc(cc2)Br)C2=N[C@H](C(=O)N[C@H](C(C)C)c3nc(C(=O)N[C@@H]([C@@H](C)CC)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	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	15.648 ± 0.0001 Å
b	16.8169 ± 0.0002 Å
c	16.1537 ± 0.0002 Å
α	90°
β	95.683 ± 0.001°
γ	90°
Cell volume	4229.97 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for significantly intense reflections	0.1901
Weighted residual factors for all reflections included in the refinement	0.2378
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
295677 (current)	2024-10-30	Fixing Z values and formulae	7247944.cif
288629	2024-01-03	cif/ Adding structures of 7247940, 7247941, 7247942, 7247943, 7247944, 7247945 via cif-deposit CGI script.	7247944.cif