Crystallography Open Database

Information card for entry 1562553

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Structure parameters

Chemical name	3-(1,3,2-benzodioxaborole)5-bromo-N-methylindole
Formula	C15 H11 B Br N O2
Calculated formula	C15 H11 B Br N O2
SMILES	Brc1cc2c(n(cc2B2Oc3c(O2)cccc3)C)cc1
Title of publication	Zinc catalysed electrophilic C-H borylation of heteroarenes
Authors of publication	Grundy, Matthew; Yuan, Kang; Nichol, Gary Stephen; Ingleson, Michael James
Journal of publication	Chemical Science
Year of publication	2021
a	11.8776 ± 0.0006 Å
b	4.6452 ± 0.0002 Å
c	12.931 ± 0.0006 Å
α	90°
β	113.246 ± 0.006°
γ	90°
Cell volume	655.53 ± 0.06 Å³
Cell temperature	119.99 ± 0.11 K
Ambient diffraction temperature	119.99 ± 0.11 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0668
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
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
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1562553.cif
265202	2021-05-14	cif/ Adding structures of 1562552, 1562553, 1562554 via cif-deposit CGI script.	1562553.cif