Crystallography Open Database

Information card for entry 4026776

Preview

Coordinates	4026776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 Br N O4
Calculated formula	C26 H26 Br N O4
SMILES	Brc1ccc(C(=O)OCCCN2C(=O)[C@@H]3[C@@H]([C@H]([C@H](C2=O)C=C3C)C)c2ccccc2)cc1.Brc1ccc(C(=O)OCCCN2C(=O)[C@H]3[C@H]([C@@H]([C@@H](C2=O)C=C3C)C)c2ccccc2)cc1
Title of publication	Synthesis and Reactivity of Bicyclo[3.2.1]octanoid-Derived Cyclopropanes
Authors of publication	John R. Goodell; Jennifer L. Poole; Aaron B. Beeler; Jeffrey Aubé; John A. Porco
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	9792 - 9800
a	7.867 ± 0.004 Å
b	11.447 ± 0.006 Å
c	13.759 ± 0.007 Å
α	72.21 ± 0.007°
β	86.597 ± 0.008°
γ	76.128 ± 0.008°
Cell volume	1145.3 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.151
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
178446 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/67.	4026776.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026776.cif
40851	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026776 via cif-deposit CGI script.	4026776.cif