Crystallography Open Database

Information card for entry 1571064

Preview

Coordinates	1571064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 Br2 N4 O
Calculated formula	C27 H24 Br2 N4 O
Title of publication	Three-component dicarbofunctionalization of allylamines <i>via</i> nucleopalladation pathway: unlocking vicinal and geminal selectivity.
Authors of publication	Ballav, Nityananda; Saha, Shib Nath; Yadav, Shailesh; Baidya, Mahiuddin
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	13
Pages of publication	4890 - 4896
a	10.1637 ± 0.0006 Å
b	19.7936 ± 0.0011 Å
c	25.9343 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	5217.4 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0903
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1443
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
290848 (current)	2024-04-05	cif/ Updating files of 1571064 Original log message: Adding full bibliography for 1571064.cif.	1571064.cif
289942	2024-02-24	cif/ Adding structures of 1571064 via cif-deposit CGI script.	1571064.cif