Crystallography Open Database

Information card for entry 7155407

Preview

Coordinates	7155407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 N2 O2
Calculated formula	C18 H16 N2 O2
SMILES	C1(=O)N2c3c(cc(cc3)C)C(=O)N(c3c1cc(cc3)C)CC2
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	7.3791 ± 0.0001 Å
b	12.5501 ± 0.0002 Å
c	7.4981 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	694.387 ± 0.017 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	30
Hermann-Mauguin space group symbol	P n c 2
Hall space group symbol	P 2 -2bc
Residual factor for all reflections	0.0253
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for all reflections	0.0692
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.0136
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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