Crystallography Open Database

Information card for entry 1503320

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Structure parameters

Formula	C20 H17 Br2 N O
Calculated formula	C20 H17 Br2 N O
SMILES	Brc1c2nc3c(cc2cc(Br)c1)C[C@H](CC3)c1cc(OC)ccc1
Title of publication	Catalytic enantioselective Friedländer condensations: facile access to quinolines with remote stereogenic centers.
Authors of publication	Li, Le; Seidel, Daniel
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	21
Pages of publication	5064 - 5067
a	7.3388 ± 0.0008 Å
b	15.918 ± 0.0018 Å
c	29.55 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3452 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0475
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503320.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503320.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503320.cif
37195	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503320 via cif-deposit CGI script.	1503320.cif