Crystallography Open Database

Information card for entry 4026331

Preview

Coordinates	4026331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H82 N2 O6
Calculated formula	C68 H82 N2 O6
SMILES	N#CC.c1(c2cc(cc1[C@@H](c1c(c(cc(c1)C(C)(C)C)C(=O)c1c(c(cc(c1)C(C)(C)C)C(=O)c1c(c(cc(c1)C(C)(C)C)[C@@H]2c1c(cc(cc1)C)C)OC)OC)OC)c1c(cc(cc1)C)C)C(C)(C)C)OC.CC#N
Title of publication	Calix[4]arenes with Two Different Chemical Modifications at the Bridges
Authors of publication	Lev Kuno; Silvio E. Biali
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	3664 - 3675
a	14.9665 ± 0.0013 Å
b	13.1868 ± 0.0011 Å
c	31.015 ± 0.003 Å
α	90°
β	90.337 ± 0.002°
γ	90°
Cell volume	6121 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.1348
Residual factor for significantly intense reflections	0.0998
Weighted residual factors for significantly intense reflections	0.2155
Weighted residual factors for all reflections included in the refinement	0.2329
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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