Crystallography Open Database

Information card for entry 7152402

Preview

Coordinates	7152402.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H17 N O3
Calculated formula	C12 H17 N O3
SMILES	n1cc(c(cc1)[C@@H]([C@@](C(=O)OC)(O)C)C)C
Title of publication	Synthesis of anti and syn hydroxy-iso-evoninic acids.
Authors of publication	Warren, Sarah A.; Stokes, Stephen; Frampton, Christopher S.; White, Andrew J. P.; Spivey, Alan C.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	24
Pages of publication	4685 - 4688
a	5.97836 ± 0.00004 Å
b	12.6707 ± 0.00007 Å
c	15.76352 ± 0.00009 Å
α	90°
β	90°
γ	90°
Cell volume	1194.09 ± 0.012 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
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	0.0264
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0726
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180310 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/24.	7152402.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152402.cif
60497	2012-06-14	cif/ Adding structures of 7152401, 7152402 via cif-deposit CGI script.	7152402.cif