Crystallography Open Database

Information card for entry 7155404

Preview

Coordinates	7155404.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 N2 O
Calculated formula	C19 H18 N2 O
SMILES	O=C1N2c3c(C(=C)N(c4c1cc(cc4)C)CC2)cc(cc3)C
Title of publication	Twisting the ethano-Tröger's base: the bisamide.
Authors of publication	Pereira, Raul; Pfeifer, Lukas; Fournier, Jean; Gouverneur, Véronique; Cvengroš, Ján
Journal of publication	Organic & biomolecular chemistry
Year of publication	2017
Journal volume	15
Journal issue	3
Pages of publication	628 - 633
a	9.6458 ± 0.0002 Å
b	14.7532 ± 0.0002 Å
c	11.0237 ± 0.0002 Å
α	90°
β	109.373 ± 0.0018°
γ	90°
Cell volume	1479.92 ± 0.05 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for all reflections	0.0984
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	0.9881
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191739 (current)	2017-02-04	cif/ Updating files of 7155403, 7155404, 7155405, 7155406, 7155407 Original log message: Adding full bibliography for 7155403--7155407.cif.	7155404.cif
188991	2016-12-07	cif/ Adding structures of 7155403, 7155404, 7155405, 7155406, 7155407 via cif-deposit CGI script.	7155404.cif