Crystallography Open Database

Information card for entry 4509386

Preview

Coordinates	4509386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H78 N2 O12.5
Calculated formula	C51 H78 N2 O12.5
SMILES	O=C1N2c3cc(OC)c(OC)cc3[C@@]34[C@@H]2[C@@H]2[C@@H](OCC=C5[C@@H]2C[C@@H]3[NH+](CC4)C5)C1.O[C@H]1CC[C@]2([C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)[O-])C)C.OCC.OCC.O.O
Title of publication	Structures of Brucinium Cholate: Bile Acid and Strychnine Derivatives Meet in the Crystals
Authors of publication	Hisaki, Ichiro; Shizuki, Norie; Aburaya, Kazuaki; Katsuta, Masanori; Tohnai, Norimitsu; Miyata, Mikiji
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	3
Pages of publication	1280
a	8.0373 ± 0.0002 Å
b	17.3175 ± 0.0005 Å
c	18.8337 ± 0.0006 Å
α	87.7 ± 0.0018°
β	77.701 ± 0.0017°
γ	76.579 ± 0.0017°
Cell volume	2491.16 ± 0.13 Å³
Cell temperature	213.1 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.2045
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4509386.cif
169888	2015-10-30	cif/4 Fixing Z values and formulae	4509386.cif
97250	2014-01-29	cif/ Adding structures of 4509386 via cif-deposit CGI script.	4509386.cif