Crystallography Open Database

Information card for entry 1507994

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Structure parameters

Formula	C26 H29 B2 Br N2 O4
Calculated formula	C26 H29 B2 Br N2 O4
SMILES	Brc1c(COC(=O)C[C@@H](B2OC(C(O2)(C)C)(C)C)B2Nc3c4c(N2)cccc4ccc3)cccc1
Title of publication	Enantioselective preparation and chemoselective cross-coupling of 1,1-diboron compounds.
Authors of publication	Lee, Jack Chang Hung; McDonald, Robert; Hall, Dennis G.
Journal of publication	Nature chemistry
Year of publication	2011
Journal volume	3
Journal issue	11
Pages of publication	894 - 899
a	9.058 ± 0.002 Å
b	9.824 ± 0.002 Å
c	14.734 ± 0.003 Å
α	98.499 ± 0.002°
β	96.322 ± 0.002°
γ	92.204 ± 0.003°
Cell volume	1286.8 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507994.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.	1507994.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507994.cif
62540	2012-07-09	cif/ Adding structures of 1507994 via cif-deposit CGI script.	1507994.cif