Crystallography Open Database

Information card for entry 4108787

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Structure parameters

Formula	C25 H17 B Br N O3
Calculated formula	C25 H17 B Br N O3
SMILES	c12c(ccc3ccccc13)O[B@]1(c3ccc(cc3)Br)[N](=C2c2ccccc2)CC(=O)O1
Title of publication	Enantioselective Preparation of a Stable Boronate Complex Stereogenic Only at Boron
Authors of publication	Peter F. Kaiser; Jonathan M. White; Craig A. Hutton
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	16450 - 16451
a	11.2836 ± 0.0002 Å
b	9.1586 ± 0.0001 Å
c	11.5208 ± 0.0002 Å
α	90°
β	117.414 ± 0.002°
γ	90°
Cell volume	1056.88 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4108787.cif
178833	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/87.	4108787.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108787.cif
57157	2012-05-17	cif/ Adding structures of 4108787 via cif-deposit CGI script.	4108787.cif