Crystallography Open Database

Information card for entry 1547582

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Structure parameters

Formula	C19 H19 Br N2 O
Calculated formula	C19 H19 Br N2 O
SMILES	Brc1c(nccc1)C(=O)N1[C@]2(c3ccccc3)C[C@H]1CCCC2.Brc1c(nccc1)C(=O)N1[C@@]2(c3ccccc3)C[C@@H]1CCCC2
Title of publication	Polycyclic Azetidines and Pyrrolidines via Palladium-Catalyzed Intramolecular Amination of Unactivated C(sp3)-H Bonds.
Authors of publication	Zhao, Jie; Zhao, Xiao-Jing; Cao, Pei; Liu, Ji-Kai; Wu, Bin
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	18
Pages of publication	4880 - 4883
a	15.3885 ± 0.0017 Å
b	7.1222 ± 0.0008 Å
c	30.3 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3320.9 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0875
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.1829
Weighted residual factors for all reflections included in the refinement	0.1948
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547582.cif
201733	2017-10-05	cif/ Adding structures of 1547582 via cif-deposit CGI script.	1547582.cif