Crystallography Open Database

Information card for entry 7155405

Preview

Coordinates	7155405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 N2 O2
Calculated formula	C18 H20 N2 O2
SMILES	O=C1N(c2c(cc(C)cc2)CO)CCNc2c1cc(cc2)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	7.3292 ± 0.0001 Å
b	19.7192 ± 0.0003 Å
c	10.6272 ± 0.0002 Å
α	90°
β	97.9329 ± 0.0017°
γ	90°
Cell volume	1521.21 ± 0.04 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for all reflections	0.1376
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1376
Goodness-of-fit parameter for all reflections included in the refinement	0.9886
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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