Crystallography Open Database

Information card for entry 1512087

1512086 << 1512087 >> 1512088

Preview

Coordinates	1512087.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H20 O3
Calculated formula	C13 H20 O3
SMILES	[C@@](O)(C)(C(=O)O)[C@@H]1C(=C)[C@H]2C([C@@H](C1)C2)(C)C
Title of publication	Selective Formation of Adjacent Stereocenters by Allylboration of Ketones under Mild Neutral Conditions
Authors of publication	Alam, Rauful; Raducan, Mihai,; Eriksson, Lars; Szabó, Kálmán J.
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	10
Pages of publication	2546
a	6.0852 ± 0.0002 Å
b	11.7873 ± 0.0004 Å
c	35.4794 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2544.87 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0547
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	1.24
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
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.	1512087.cif
108723	2014-04-03	cif/1 Fixing formula and Z values	1512087.cif
87217	2013-07-14	cif/ Adding structures of 1512087 via cif-deposit CGI script.	1512087.cif