Crystallography Open Database

Information card for entry 4104811

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Structure parameters

Formula	C20 H25 Br N2 O
Calculated formula	C20 H25 Br N2 O
SMILES	Brc1ccc2[nH]c3c(c2c1)CCN1[C@@]3(CCC1=O)CCCCCC
Title of publication	Enantioselective Brønsted Acid-Catalyzed N-Acyliminium Cyclization Cascades
Authors of publication	Michael E. Muratore; Chloe A. Holloway; Adam W. Pilling; R. Ian Storer; Graham Trevitt; Darren J. Dixon
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	10796 - 10797
a	8.01 ± 0.002 Å
b	10.902 ± 0.002 Å
c	20.373 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1779.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0535
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0699
Weighted residual factors for all reflections included in the refinement	0.0733
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4104811.cif
178794	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/48.	4104811.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104811.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104811.cif
29841	2011-11-07	../uploads/cif-deposit/cod/cif Adding structures of 4104811 via cif-deposit CGI script.	4104811.cif