Crystallography Open Database

Information card for entry 4030891

Preview

Coordinates	4030891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Br N O2
Calculated formula	C20 H18 Br N O2
SMILES	Brc1ccc([C@H]2[C@H](C(=O)Nc3ccccc3)C(=CC(=O)C2)C)cc1
Title of publication	Asymmetric Robinson-Type Annulation Reaction between β-Ketoamides and α,β-Unsaturated Ketones.
Authors of publication	Huang, You-Ming; Zheng, Chang-Wu; Zhao, Gang
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	8
Pages of publication	3798 - 3805
a	5.082 ± 0.012 Å
b	9.83 ± 0.02 Å
c	18 ± 0.04 Å
α	90°
β	94.98 ± 0.05°
γ	90°
Cell volume	896 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1139
Residual factor for significantly intense reflections	0.0839
Weighted residual factors for significantly intense reflections	0.2333
Weighted residual factors for all reflections included in the refinement	0.2551
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
178487 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/08.	4030891.cif
138274	2015-06-05	cif/ Updating files of 4030891 Original log message: Adding full bibliography for 4030891.cif.	4030891.cif
134528	2015-03-31	cif/ Adding structures of 4030891 via cif-deposit CGI script.	4030891.cif