Crystallography Open Database

Information card for entry 7127365

Preview

Coordinates	7127365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 Br2 N O4
Calculated formula	C12 H11 Br2 N O4
SMILES	Brc1c(c(Br)c2c(COC2=O)c1CO)C(=O)N(C)C
Title of publication	Intermolecular cyclotrimerization of haloketoalkynes and internal alkynes: facile access to arenes and phthalides.
Authors of publication	Silvestri, A. P.; Oakdale, J. S.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	87
Pages of publication	13417 - 13420
a	8.5662 ± 0.0006 Å
b	8.5847 ± 0.0006 Å
c	9.5341 ± 0.0006 Å
α	96.065 ± 0.002°
β	102.093 ± 0.002°
γ	95.978 ± 0.002°
Cell volume	675.95 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0684
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
260705 (current)	2021-01-07	cif/ Updating files of 7127364, 7127365 Original log message: Adding full bibliography for 7127364--7127365.cif.	7127365.cif
257187	2020-10-06	cif/ Adding structures of 7127364, 7127365 via cif-deposit CGI script.	7127365.cif