Crystallography Open Database

Information card for entry 1512088

1512087 << 1512088 >> 1512089

Preview

Coordinates	1512088.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Br N O
Calculated formula	C18 H16 Br N O
SMILES	c1(ccc(cc1)C#N)[C@@](O)(CBr)[C@@H](C=C)c1ccccc1.c1(ccc(cc1)C#N)[C@](O)(CBr)[C@H](C=C)c1ccccc1
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	8.3171 ± 0.0003 Å
b	11.418 ± 0.0006 Å
c	17.1359 ± 0.0009 Å
α	90°
β	97.692 ± 0.004°
γ	90°
Cell volume	1612.66 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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.	1512088.cif
87218	2013-07-14	cif/ Adding structures of 1512088 via cif-deposit CGI script.	1512088.cif