Crystallography Open Database

Information card for entry 4503128

Preview

Coordinates	4503128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 O5
Calculated formula	C11 H14 O5
SMILES	C1(=CO[C@@H]([C@@H]2[C@H]1CC=C2CO)O)C(=O)OC
Title of publication	Structure and Phase Transitions of Genipin, An Herbal Medicine and Naturally Occurring Cross-Linker
Authors of publication	Trevor, Susannah L.; Butler, Micheal F.; Adams, Sarah; Laity, Peter R.; Burley, Jonathan C.; Cameron, Ruth E.
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	5
Pages of publication	1748
a	7.5336 ± 0.0002 Å
b	17.6877 ± 0.0005 Å
c	8.1416 ± 0.0002 Å
α	90°
β	94.872 ± 0.001°
γ	90°
Cell volume	1080.97 ± 0.05 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
179562 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/31.	4503128.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503128.cif
41370	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503128 via cif-deposit CGI script.	4503128.cif