Crystallography Open Database

Information card for entry 4026774

Preview

Coordinates	4026774.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 Br N O3
Calculated formula	C23 H24 Br N O3
SMILES	Brc1ccc(CN2[C@]3(O)[C@@]4(OC)[C@@H]([C@@H]([C@H](C3)c3ccccc3)C)[C@H]4C2=O)cc1.Brc1ccc(CN2[C@@]3(O)[C@]4(OC)[C@H]([C@H]([C@@H](C3)c3ccccc3)C)[C@@H]4C2=O)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	11.4651 ± 0.0003 Å
b	10.4634 ± 0.0002 Å
c	17.3065 ± 0.0005 Å
α	90°
β	102.084 ± 0.001°
γ	90°
Cell volume	2030.15 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0627
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0851
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4026774.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026774.cif
40849	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026774 via cif-deposit CGI script.	4026774.cif