Crystallography Open Database

Information card for entry 4124202

Preview

Coordinates	4124202.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 N O4
Calculated formula	C22 H19 N O4
SMILES	N(=O)(=O)c1ccc(C(=O)OCC[C@@H]2[C@@H](C2)c2cc3ccccc3cc2)cc1.N(=O)(=O)c1ccc(C(=O)OCC[C@H]2[C@H](C2)c2cc3ccccc3cc2)cc1
Title of publication	Stereospecific Intramolecular Reductive Cross-Electrophile Coupling Reactions for Cyclopropane Synthesis.
Authors of publication	Tollefson, Emily J.; Erickson, Lucas W.; Jarvo, Elizabeth R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	31
Pages of publication	9760 - 9763
a	16.4673 ± 0.0007 Å
b	8.733 ± 0.0004 Å
c	12.2472 ± 0.0005 Å
α	90°
β	93.6709 ± 0.0005°
γ	90°
Cell volume	1757.64 ± 0.13 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0548
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1244
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
154638 (current)	2015-09-06	cif/ Updating files of 4124202 Original log message: Adding full bibliography for 4124202.cif.	4124202.cif
152667	2015-08-01	cif/ Adding structures of 4124202 via cif-deposit CGI script.	4124202.cif