Crystallography Open Database

Information card for entry 1503217

Preview

Coordinates	1503217.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 Br2 N4 O S
Calculated formula	C21 H18 Br2 N4 O S
SMILES	Brc1n2c(cc1Br)C(=O)N1C[C@H]3CC=CC[C@@H]3[C@@]31N=C(Sc1ccccc1)N[C@H]23.Brc1n2c(cc1Br)C(=O)N1C[C@@H]3CC=CC[C@H]3[C@]31N=C(Sc1ccccc1)N[C@@H]23
Title of publication	Extending Pummerer reaction chemistry: application to the assembly of the pentacyclic core of dibromopalau'amine.
Authors of publication	Feldman, Ken S.; Nuriye, Ahmed Yimam
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	20
Pages of publication	4532 - 4535
a	7.63 ± 0.002 Å
b	11.254 ± 0.003 Å
c	12.992 ± 0.004 Å
α	104.415 ± 0.005°
β	104.272 ± 0.005°
γ	99.48 ± 0.005°
Cell volume	1016.3 ± 0.5 Å³
Cell temperature	108 ± 2 K
Ambient diffraction temperature	108 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0911
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.1605
Weighted residual factors for all reflections included in the refinement	0.172
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	1503217.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503217.cif
37098	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503217 via cif-deposit CGI script.	1503217.cif