Crystallography Open Database

Information card for entry 1514525

Preview

Coordinates	1514525.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H19 N O3
Calculated formula	C13 H19 N O3
SMILES	O=c1[nH]ccc(O)c1C(=O)[C@H](C[C@@H](CC)C)C
Title of publication	One pathway, many compounds: heterologous expression of a fungal biosynthetic pathway reveals its intrinsic potential for diversity
Authors of publication	Wasil, Zahida; Pahirulzaman, Khomaizon A. K.; Butts, Craig; Simpson, Thomas J.; Lazarus, Colin M.; Cox, Russell J.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	10
Pages of publication	3845
a	9.0939 ± 0.0016 Å
b	30.695 ± 0.005 Å
c	9.139 ± 0.0016 Å
α	90°
β	94.405 ± 0.005°
γ	90°
Cell volume	2543.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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 all reflections	0.0294
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514525.cif
110171	2014-04-18	cif/ Adding structures of 1514523, 1514524, 1514525 via cif-deposit CGI script.	1514525.cif