Crystallography Open Database

Information card for entry 1507635

Preview

Coordinates	1507635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 Br N O5
Calculated formula	C11 H13 Br N O5
SMILES	BrC1=C([C@@H]2[C@@H](C[C@H]1C([C@@H]2O)(OC)OC)N(=O)=O)C.BrC1=C([C@H]2[C@H](C[C@@H]1C([C@H]2O)(OC)OC)N(=O)=O)C
Title of publication	Construction of the Azocane (Azacyclooctane) Moiety of the Lycopodium Alkaloid Lycopladine H via an Intramolecular Hydroaminomethylation Strategy.
Authors of publication	Sacher, Joshua R.; Weinreb, Steven M.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	8
Pages of publication	2172 - 2175
a	8.818 ± 0.003 Å
b	12.852 ± 0.004 Å
c	23.452 ± 0.007 Å
α	90°
β	96.024 ± 0.006°
γ	90°
Cell volume	2643.1 ± 1.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0676
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507635.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507635.cif
57592	2012-05-18	cif/ Adding structures of 1507635 via cif-deposit CGI script.	1507635.cif