Crystallography Open Database

Information card for entry 7111516

Preview

Coordinates	7111516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H11 O3.5
Calculated formula	C9 H11 O3.5
SMILES	c1(c(c(c(cc1C)O)C)O)C=O.O
Title of publication	Characterisation of 3-methylorcinaldehyde synthase (MOS) in Acremonium strictum: first observation of a reductive release mechanism during polyketide biosynthesis
Authors of publication	Bailey, Andrew M.; Cox, Russell J.; Harley, Kate; Lazarus, Colin M.; Simpson, Thomas J.; Skellam, Elizabeth
Journal of publication	Chemical Communications
Year of publication	2007
Journal issue	39
Pages of publication	4053 - 4055
a	13.465 ± 0.003 Å
b	16.024 ± 0.003 Å
c	3.81 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	822.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1422
Goodness-of-fit parameter for all reflections included in the refinement	1.233
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7111516.cif
96576	2014-01-29	cif/ Adding structures of 7111516 via cif-deposit CGI script.	7111516.cif