Crystallography Open Database

Information card for entry 7026394

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Structure parameters

Formula	C9 H10 Br N O
Calculated formula	C9 H10 Br N O
SMILES	Brc1ccc(NC(=O)C)cc1C
Title of publication	Solvent-free aromatic C-H functionalisation/halogenation reactions.
Authors of publication	Bedford, Robin B.; Engelhart, Jens U.; Haddow, Mairi F.; Mitchell, Charlotte J.; Webster, Ruth L.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	43
Pages of publication	10464 - 10472
a	4.0401 ± 0.0001 Å
b	23.71 ± 0.0005 Å
c	9.7444 ± 0.0002 Å
α	90°
β	100.007 ± 0.001°
γ	90°
Cell volume	919.22 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0694
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7026394.cif
179969	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/63.	7026394.cif
93486	2014-01-13	cif/ Adding structures of 7026394 via cif-deposit CGI script.	7026394.cif