Crystallography Open Database

Information card for entry 4102773

Preview

Coordinates	4102773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H27 Br N2 O3
Calculated formula	C20 H27 Br N2 O3
SMILES	Brc1ccc(C2=CCN(NC(=O)C(C)(C)C)[C@H](C2)C(=O)OC(C)C)cc1
Title of publication	Enantioselective (Formal) Aza-Diels-Alder Reactions with Non-Danishefsky-Type Dienes
Authors of publication	Uttam K. Tambar; Sharon K. Lee; James L. Leighton
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	10248 - 10250
a	12.6963 ± 0.0008 Å
b	5.6982 ± 0.0004 Å
c	13.9991 ± 0.0009 Å
α	90°
β	98.935 ± 0.001°
γ	90°
Cell volume	1000.49 ± 0.11 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 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	0.0515
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4102773.html