Crystallography Open Database

Information card for entry 4026790

Preview

Coordinates	4026790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H36 N2 O4
Calculated formula	C26 H36 N2 O4
SMILES	O1c2cccc(CN[C@@H]3CCCC[C@H]3NCc3cccc(OCCOCCOCC1)c3)c2
Title of publication	Aza-Crown Macrocycles as Chiral Solvating Agents for Mandelic Acid Derivatives
Authors of publication	Thomas P. Quinn; Philip D. Atwood; Joseph M. Tanski; Tyler F. Moore; J. Frantz Folmer-Andersen
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	10020 - 10030
a	12.6473 ± 0.0002 Å
b	8.4035 ± 0.0001 Å
c	22.6779 ± 0.0003 Å
α	90°
β	94.086 ± 0.001°
γ	90°
Cell volume	2404.12 ± 0.06 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 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	0.0311
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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