Crystallography Open Database

Information card for entry 4032812

Preview

Coordinates	4032812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 Br N O4
Calculated formula	C20 H20 Br N O4
SMILES	N1(CC(CC1c1ccccc1)(C(=O)OC)C(=O)OC)c1ccc(cc1)Br
Title of publication	Synthesis of 2-Unsubstituted Pyrrolidines and Piperidines from Donor-Acceptor Cyclopropanes and Cyclobutanes: 1,3,5-Triazinanes as Surrogates for Formylimines.
Authors of publication	Garve, Lennart K. B.; Kreft, Alexander; Jones, Peter G.; Werz, Daniel B.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	17
Pages of publication	9235 - 9242
a	13.3569 ± 0.0002 Å
b	8.15707 ± 0.00012 Å
c	17.6178 ± 0.0003 Å
α	90°
β	107.156 ± 0.0009°
γ	90°
Cell volume	1834.1 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0333
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.0746
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
200460 (current)	2017-09-11	cif/ Adding structures of 4032812 via cif-deposit CGI script.	4032812.cif