Crystallography Open Database

Information card for entry 8000158

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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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8000158.cif
176728	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