Crystallography Open Database

Information card for entry 1568329

Preview

Coordinates	1568329.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 Br N
Calculated formula	C12 H18 Br N
SMILES	[Br-].c1(C2[NH2+]C(CC2)(C)C)ccccc1
Title of publication	From the bottle: simple iron salts for the efficient synthesis of pyrrolidines <i>via</i> catalytic C-H bond amination.
Authors of publication	Stroek, Wowa; Hoareau, Lilian; Albrecht, Martin
Journal of publication	Catalysis science & technology
Year of publication	2023
Journal volume	13
Journal issue	4
Pages of publication	958 - 962
a	8.1655 ± 0.0001 Å
b	10.6042 ± 0.0001 Å
c	14.4716 ± 0.0001 Å
α	90°
β	102.495 ± 0.001°
γ	90°
Cell volume	1223.4 ± 0.02 Å³
Cell temperature	249.97 ± 0.1 K
Ambient diffraction temperature	249.97 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
281309 (current)	2023-03-04	cif/ Updating files of 1568329 Original log message: Adding full bibliography for 1568329.cif.	1568329.cif
280605	2023-01-26	cif/ Adding structures of 1568329 via cif-deposit CGI script.	1568329.cif