Crystallography Open Database

Information card for entry 4517577

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Structure parameters

Formula	C12 H9 Br Cl3 N O2
Calculated formula	C12 H9 Br Cl3 N O2
SMILES	BrC1=Cc2c(N(C1)C(=O)OCC(Cl)(Cl)Cl)cccc2
Title of publication	NHC-Catalyzed 1,2-Selective Hydroboration of Quinolines
Authors of publication	Jeong, Jinseong; Heo, Joon; Kim, Dongwook; Chang, Sukbok
Journal of publication	ACS Catalysis
Year of publication	2020
Journal volume	10
Journal issue	9
Pages of publication	5023 - 5029
a	11.9493 ± 0.0017 Å
b	6.9494 ± 0.0009 Å
c	17.493 ± 0.003 Å
α	90°
β	104.384 ± 0.005°
γ	90°
Cell volume	1407.1 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
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	0.0558
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517577.cif
257009	2020-10-04	cif/ Updating files of 4517576, 4517577, 4517578, 4517579 Original log message: Adding full bibliography for 4517576--4517579.cif.	4517577.cif
251423	2020-05-04	cif/ Updating files of 4517576, 4517577, 4517578, 4517579 Original log message: Adding full bibliography for 4517576--4517579.cif.	4517577.cif
250850	2020-04-16	cif/ Adding structures of 4517577 via cif-deposit CGI script.	4517577.cif