Crystallography Open Database

Information card for entry 1558807

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Structure parameters

Formula	C18 H17 Br2 N O
Calculated formula	C18 H17 Br2 N O
SMILES	Br[C@@]1([C@@H](Br)CN(C(=O)CC1)c1ccccc1)c1ccccc1.Br[C@]1([C@H](Br)CN(C(=O)CC1)c1ccccc1)c1ccccc1
Title of publication	Pd-catalyzed stereoselective tandem ring-opening amination/cyclization of vinyl gamma-lactones: Access to caprolactam diversity
Authors of publication	Xie, Jianing; Li, Xuetong; Kleij, Arjan Willem
Journal of publication	Chemical Science
Year of publication	2020
a	13.0644 ± 0.001 Å
b	7.055 ± 0.0006 Å
c	17.3068 ± 0.0015 Å
α	90°
β	94.551 ± 0.002°
γ	90°
Cell volume	1590.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0545
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558807.cif
255149	2020-08-07	cif/ Adding structures of 1558806, 1558807 via cif-deposit CGI script.	1558807.cif