Crystallography Open Database

Information card for entry 4511132

Preview

Coordinates	4511132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H40 O5
Calculated formula	C24 H40 O5
SMILES	C1C[C@H](C[C@H]2C[C@H]([C@@H]3[C@@H]([C@@]12C)C[C@@H]([C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)O)C)O)O)O
Title of publication	Solid-State NMR, X-ray Diffraction, and Thermoanalytical Studies Towards the Identification, Isolation, and Structural Characterization of Polymorphs in Natural Bile Acids
Authors of publication	Nonappa,; Lahtinen, Manu; Ikonen, Satu; Kolehmainen, Erkki; Kauppinen, Reijo
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	11
Pages of publication	4710
a	8.3516 ± 0.0001 Å
b	16.4363 ± 0.0002 Å
c	16.7544 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2299.87 ± 0.05 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179658 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/11.	4511132.cif
114711	2014-05-29	cif/ Adding structures of 4511132 via cif-deposit CGI script.	4511132.cif