Crystallography Open Database

Information card for entry 1545278

Preview

Coordinates	1545278.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H25 N3 O4
Calculated formula	C19 H25 N3 O4
SMILES	O=C1N2CCC[C@@]32C[C@H]2[C@]1(N(C3=O)C)C[C@]1(C2(C)C)CC(=O)N(C1=O)C
Title of publication	Sequential Oxidative and Reductive Radical Cyclization Approach toward Asperparaline C and Synthesis of Its 8-Oxo Analogue.
Authors of publication	Amatov, Tynchtyk; Pohl, Radek; Cisařová, Ivana; Jahn, Ullrich
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	5
Pages of publication	1152 - 1155
a	6.3152 ± 0.0003 Å
b	16.8108 ± 0.0008 Å
c	8.4777 ± 0.0004 Å
α	90°
β	101.693 ± 0.001°
γ	90°
Cell volume	881.35 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0271
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0681
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
193629 (current)	2017-03-04	cif/ Updating files of 1545277, 1545278 Original log message: Adding full bibliography for 1545277--1545278.cif.	1545278.cif
192207	2017-02-17	cif/ Adding structures of 1545278 via cif-deposit CGI script.	1545278.cif