Crystallography Open Database

Information card for entry 8000157

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Coordinates	8000157.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	brucinium 3,5-di-tert-butyl-4-hydroxybenzoate acetone solvate
Formula	C79 H102 N4 O15
Calculated formula	C79 H102 N4 O15
SMILES	O=C1N2c3cc(OC)c(OC)cc3[C@@]34[C@@H]2[C@H]2[C@H]5C[C@@H]3[NH+](CC4)CC5=CCO[C@H]2C1.O=C([O-])c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C.O=C(C)C
Title of publication	Four Kinds of 21 Helical Assemblies with the Molecular Tilt as Well as Three-directional and Facial Chirality
Authors of publication	Watabe, Tsuyoshi; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji
Journal of publication	Chemistry Letters
Year of publication	2007
Journal volume	36
Journal issue	2
Pages of publication	234
a	14.8933 ± 0.0006 Å
b	12.9949 ± 0.0005 Å
c	18.6164 ± 0.0008 Å
α	90°
β	100.496 ± 0.002°
γ	90°
Cell volume	3542.7 ± 0.3 Å³
Cell temperature	296.1 K
Ambient diffraction temperature	296 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 significantly intense reflections	0.1653
Weighted residual factors for all reflections included in the refinement	0.3851
Goodness-of-fit parameter for all reflections included in the refinement	1.182
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8000157.cif
94299	2014-01-22	cif/ Adding structures of 8000157, 8000158 via cif-deposit CGI script.	8000157.cif