Crystallography Open Database

Information card for entry 1548657

Preview

Coordinates	1548657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 Br N2 O2
Calculated formula	C18 H17 Br N2 O2
SMILES	Brc1ccc(cc1)CN[C@@H]1CC(=O)N(Cc2ccccc2)C1=O
Title of publication	Calcium(ii)-catalyzed enantioselective conjugate additions of amines.
Authors of publication	Uno, Brice E.; Dicken, Rachel D.; Redfern, Louis R.; Stern, Charlotte M.; Krzywicki, Greg G.; Scheidt, Karl A.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	6
Pages of publication	1634 - 1639
a	4.681 ± 0.0005 Å
b	6.1091 ± 0.0007 Å
c	14.2048 ± 0.0016 Å
α	100.603 ± 0.008°
β	92.652 ± 0.008°
γ	94.55 ± 0.009°
Cell volume	397.25 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228735 (current)	2019-11-17	cif/ Updating files of 1548656, 1548657 Original log message: Adding full bibliography for 1548656--1548657.cif.	1548657.cif
205057	2018-01-11	cif/ Adding structures of 1548656, 1548657 via cif-deposit CGI script.	1548657.cif