Crystallography Open Database

Information card for entry 8000158

Preview

Coordinates	8000158.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	brucinium benzoate hydrate
Formula	C30 H34 N2 O7
Calculated formula	C30 H34 N2 O7
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-])c1ccccc1.O
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	7.7284 ± 0.0002 Å
b	13.6981 ± 0.0003 Å
c	25.2319 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2671.16 ± 0.11 Å³
Cell temperature	296.1 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.2151
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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.	8000158.cif
94299	2014-01-22	cif/ Adding structures of 8000157, 8000158 via cif-deposit CGI script.	8000158.cif