Crystallography Open Database

Information card for entry 4117942

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Structure parameters

Formula	C33 H25 Br3 N4 O
Calculated formula	C33 H25 Br3 N4 O
SMILES	Brc1c(N2C(N3C(=N2)CO[C@H]2[C@@H]3c3c(cccc3)C2)=C2N(c3ccccc3)CCc3ccccc23)c(Br)cc(Br)c1
Title of publication	Catalytic Asymmetric α-Acylation of Tertiary Amines Mediated by a Dual Catalysis Mode: N-Heterocyclic Carbene and Photoredox Catalysis
Authors of publication	Daniel A. DiRocco; Tomislav Rovis
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8094 - 8097
a	9.0959 ± 0.0004 Å
b	16.5417 ± 0.0007 Å
c	18.7217 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2816.9 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117942.cif
178950	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117942.cif
75080	2013-03-06	cif/ Adding structures of 4117942 via cif-deposit CGI script.	4117942.cif