Crystallography Open Database

Information card for entry 4102773

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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

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.	4102773.cif
178773	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 4/10/27.	4102773.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102773.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102773.cif
25690	2011-09-13	../uploads/cif-deposit/cod/cif Adding structures of 4102773 via cif-deposit CGI script.	4102773.cif