Crystallography Open Database

Information card for entry 7132210

Preview

Coordinates	7132210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N5 O3
Calculated formula	C16 H17 N5 O3
SMILES	n1(nncc1)c1[nH]c2ccccc2c1C[C@@H](C(=O)OC)NC(=O)C
Title of publication	Selective modification of tryptophan in polypeptides <i>via</i> C-N coupling with azoles using <i>in situ</i>-generated iodine-based oxidants in aqueous media.
Authors of publication	Watanabe, Shunsuke; Wada, Yuki; Kawano, Masaki; Higashibayashi, Shuhei; Sugai, Takeshi; Hanaya, Kengo
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
a	8.78319 ± 0.00006 Å
b	10.61767 ± 0.00007 Å
c	9.51916 ± 0.00006 Å
α	90°
β	114.958 ± 0.0008°
γ	90°
Cell volume	804.83 ± 0.011 Å³
Cell temperature	123.15 K
Ambient diffraction temperature	123.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0267
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
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
286986 (current)	2023-10-17	cif/ Adding structures of 7132210 via cif-deposit CGI script.	7132210.cif