Crystallography Open Database

Information card for entry 4509387

Preview

Coordinates	4509387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H74 N2 O11
Calculated formula	C49 H74 N2 O11
SMILES	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)[C@H]1CC[C@@H]2[C@H](C)CCC(=O)[O-])C.O1CC=C2C[NH+]3[C@H]4C[C@@H]2[C@H]2[C@@H]1CC(=O)N1[C@@H]2[C@]4(CC3)c2c1cc(OC)c(OC)c2.OCC.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	14.3988 ± 0.0003 Å
b	8.03443 ± 0.00015 Å
c	19.329 ± 0.0004 Å
α	90°
β	94.6951 ± 0.0012°
γ	90°
Cell volume	2228.59 ± 0.08 Å³
Cell temperature	93.1 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	0.0512
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	4509387.cif
97251	2014-01-29	cif/ Adding structures of 4509387 via cif-deposit CGI script.	4509387.cif