Crystallography Open Database

Information card for entry 4025933

Preview

Coordinates	4025933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 Br N O5
Calculated formula	C15 H16 Br N O5
SMILES	O1[C@H]2[C@H](Br)CC[C@@H]([C@@H]1CC2)OC(=O)c1ccc(cc1)N(=O)=O.O1[C@@H]2[C@@H](Br)CC[C@H]([C@H]1CC2)OC(=O)c1ccc(cc1)N(=O)=O
Title of publication	Intramolecular Bromonium Ion Assisted Epoxide Ring-Opening: Capture of the Oxonium Ion with an Added External Nucleophile
Authors of publication	Karl J. Bonney; D. Christopher Braddock; Andrew J. P. White; Muhammad Yaqoob
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	97 - 104
a	13.6954 ± 0.0004 Å
b	6.38506 ± 0.00018 Å
c	17.6341 ± 0.0006 Å
α	90°
β	104.081 ± 0.003°
γ	90°
Cell volume	1495.7 ± 0.08 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178438 (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 4/02/59.	4025933.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025933.cif
37342	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4025933 via cif-deposit CGI script.	4025933.cif