Crystallography Open Database

Information card for entry 1503359

Preview

Coordinates	1503359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 Br N3 O
Calculated formula	C25 H22 Br N3 O
SMILES	Brc1ccc(C2=N[C@@]3(C(=N\OCc4ccccc4)/CC[C@@H]3C2)c2ncccc2)cc1.Brc1ccc(C2=N[C@]3(C(=N\OCc4ccccc4)/CC[C@H]3C2)c2ncccc2)cc1
Title of publication	Cyclopenta[b]pyrroles from triazines: synthetic and mechanistic studies.
Authors of publication	Ye, Long; Haddadin, Makhluf J.; Lodewyk, Michael W.; Ferreira, Andrew J.; Fettinger, James C.; Tantillo, Dean J.; Kurth, Mark J.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	1
Pages of publication	164 - 167
a	12.4028 ± 0.0011 Å
b	20.9078 ± 0.0019 Å
c	8.134 ± 0.0007 Å
α	90°
β	96.3 ± 0.0012°
γ	90°
Cell volume	2096.5 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0598
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	1503359.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503359.cif
37234	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503359 via cif-deposit CGI script.	1503359.cif