Crystallography Open Database

Information card for entry 1543196

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Structure parameters

Formula	C13 H13 Cl N4 O3
Calculated formula	C13 H13 Cl N4 O3
SMILES	c1(c2c(ncn1)n1c(C[C@@H]3[C@@H]4[C@H]([C@H]1O3)OC(C)(C)O4)n2)Cl
Title of publication	Direct alkylation of heteroarenes with unactivated bromoalkanes using photoredox gold catalysis
Authors of publication	McCallum, T.; Barriault, L.
Journal of publication	Chem. Sci.
Year of publication	2016
a	7.7686 ± 0.0008 Å
b	6.4525 ± 0.0006 Å
c	13.9164 ± 0.0013 Å
α	90°
β	91.238 ± 0.001°
γ	90°
Cell volume	697.42 ± 0.12 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0293
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0711
Weighted residual factors for all reflections included in the refinement	0.0727
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	1543196.cif
182327	2016-04-28	cif/ Adding structures of 1543196 via cif-deposit CGI script.	1543196.cif