Crystallography Open Database

Information card for entry 1516562

Preview

Structure parameters

Formula	C15 H29 B N2
Calculated formula	C15 H29 B N2
SMILES	C([BH]1c2n(cc[n+]2C(C1)(C)C)C(C)(C)C)(C)(C)C
Title of publication	Isolation of the key intermediates of base-promoted borylene–carbonyl coupling reactions
Authors of publication	Braunschweig, Holger; Kramer, Thomas; Radacki, Krzysztof; Shang, Rong; Siedler, Eva; Werner, Christine
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	6
Pages of publication	2271
a	14.3661 ± 0.0007 Å
b	12.0848 ± 0.0006 Å
c	18.962 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3292 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.144
Weighted residual factors for all reflections included in the refinement	0.1541
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1516562.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.	1516562.cif
116030	2014-06-06	cif/ Adding structures of 1516555, 1516556, 1516557, 1516558, 1516559, 1516560, 1516561, 1516562 via cif-deposit CGI script.	1516562.cif