Crystallography Open Database

Information card for entry 1565138

Preview

Coordinates	1565138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H23 Br Mn N3 O4
Calculated formula	C16 H23 Br Mn N3 O4
SMILES	[Br-].[Mn]12([NH](C3c4[n]1cccc4CCC3)CC[N]2(C)C)(C#[O])(C#[O])C#[O].O
Title of publication	Direct synthesis of ring-fused quinolines and pyridines catalyzed by NNHY-ligated manganese complexes (Y = NR2 or SR)
Authors of publication	Wang, Zheng; Lin, Qing; Ma, Ning; Liu, Song; Han, Mingyang; Yan, Xiuli; Liu, Qingbin; Solan, Gregory A.; Sun, Wen-Hua
Journal of publication	Catalysis Science & Technology
Year of publication	2021
Journal volume	11
Journal issue	24
Pages of publication	8026 - 8036
a	7.94037 ± 0.00015 Å
b	10.1189 ± 0.0002 Å
c	12.8889 ± 0.0003 Å
α	87.2665 ± 0.0019°
β	76.201 ± 0.002°
γ	70.5516 ± 0.0019°
Cell volume	947.75 ± 0.04 Å³
Cell temperature	169.99 ± 0.11 K
Ambient diffraction temperature	169.99 ± 0.11 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	1.0285
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271826 (current)	2022-01-06	cif/ Updating files of 1565138, 1565139, 1565140 Original log message: Adding full bibliography for 1565138--1565140.cif.	1565138.cif
270541	2021-11-10	cif/ Adding structures of 1565138, 1565139, 1565140 via cif-deposit CGI script.	1565138.cif