Crystallography Open Database

Information card for entry 7158035

Preview

Coordinates	7158035.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methyl 8-bromo-2-oxo-2,3-dihydro-1H-benzo[b]azepine-4-carboxylate
Formula	C12 H10 Br N O3
Calculated formula	C12 H10 Br N O3
Title of publication	Matsuda-Heck arylation of itaconates: a versatile approach to heterocycles from a renewable resource.
Authors of publication	Krause, Andreas; Sperlich, Eric; Schmidt, Bernd
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	19
Pages of publication	4292 - 4302
a	23.452 ± 0.005 Å
b	4.5449 ± 0.0009 Å
c	22.939 ± 0.005 Å
α	90°
β	111.31 ± 0.03°
γ	90°
Cell volume	2277.8 ± 0.9 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
266159 (current)	2021-06-05	cif/ Updating files of 7158035, 7158036 Original log message: Adding full bibliography for 7158035--7158036.cif.	7158035.cif
264386	2021-04-22	cif/ Adding structures of 7158035 via cif-deposit CGI script.	7158035.cif