Crystallography Open Database

Information card for entry 1512089

1512088 << 1512089 >> 1512090

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Structure parameters

Formula	C19 H16 Br N O2
Calculated formula	C19 H16 Br N O2
SMILES	Brc1ccc(cc1)C(=O)O[C@](C#N)([C@@H](C=C)c1ccccc1)C.Brc1ccc(cc1)C(=O)O[C@@](C#N)([C@H](C=C)c1ccccc1)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	28.7975 ± 0.0016 Å
b	7.8077 ± 0.0004 Å
c	16.5405 ± 0.0009 Å
α	90°
β	110.356 ± 0.006°
γ	90°
Cell volume	3486.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0872
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1494
Weighted residual factors for all reflections included in the refinement	0.156
Goodness-of-fit parameter for all reflections included in the refinement	1.229
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1512089.cif
176729	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.	1512089.cif
87219	2013-07-14	cif/ Adding structures of 1512089 via cif-deposit CGI script.	1512089.cif