Crystallography Open Database

Information card for entry 7127364

Preview

Coordinates	7127364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 Br2 N2 O2
Calculated formula	C24 H22 Br2 N2 O2
SMILES	Brc1c(C(=O)N(C)C)c(Br)c(c(c2ccccc2)c1C(=O)N(C)C)c1ccccc1
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	6.0728 ± 0.0008 Å
b	24.305 ± 0.002 Å
c	15.0006 ± 0.0014 Å
α	90°
β	98.929 ± 0.004°
γ	90°
Cell volume	2187.2 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	7127364.cif
257187	2020-10-06	cif/ Adding structures of 7127364, 7127365 via cif-deposit CGI script.	7127364.cif