Crystallography Open Database

Information card for entry 1521277

Preview

Coordinates	1521277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H27 Br N4 O
Calculated formula	C20 H27 Br N4 O
SMILES	Brc1c(C/N=C2\N[C@@H]3[C@H](N4[C@@]2(CCC4)C3)C(=O)NC(C)(C)C)cccc1
Title of publication	Mechanistic investigation of aziridine aldehyde-driven peptide macrocyclization: the imidoanhydride pathway
Authors of publication	Zaretsky, Serge; Hickey, Jennifer L.; Tan, Joanne; Pichugin, Dmitry; St. Denis, Megan A.; Ler, Spencer; Chung, Benjamin K. W.; Scully, Conor C. G.; Yudin, Andrei K.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	10
Pages of publication	5446
a	8.9698 ± 0.0004 Å
b	18.4284 ± 0.0008 Å
c	12.3981 ± 0.0005 Å
α	90°
β	98.31 ± 0.002°
γ	90°
Cell volume	2027.88 ± 0.15 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 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	0.0228
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.059
Goodness-of-fit parameter for all reflections included in the refinement	0.977
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170934 (current)	2015-12-09	cif/ Updating files of 1521277, 1521278 Original log message: Adding full bibliography for 1521277--1521278.cif.	1521277.cif
141001	2015-07-08	cif/ Adding structures of 1521277, 1521278 via cif-deposit CGI script.	1521277.cif