Crystallography Open Database

Information card for entry 4118766

Preview

Coordinates	4118766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 Br N5 O4 S
Calculated formula	C26 H24 Br N5 O4 S
SMILES	Cc1ccc(S(=O)(=O)N2[C@H]3Nc4cccc(Br)c4[C@]3([C@H](C(=O)OC)c3c2cccc3)CCN=N#N)cc1.Cc1ccc(S(=O)(=O)N2[C@@H]3Nc4cccc(Br)c4[C@@]3([C@@H](C(=O)OC)c3c2cccc3)CCN=N#N)cc1
Title of publication	Total Synthesis of (\±)-Communesin F via a Cycloaddition with Indol-2-one
Authors of publication	Johannes Belmar; Raymond L. Funk
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	16941 - 16943
a	8.8826 ± 0.001 Å
b	10.1582 ± 0.0012 Å
c	15.4847 ± 0.0018 Å
α	100.154 ± 0.002°
β	96.555 ± 0.002°
γ	108.72 ± 0.002°
Cell volume	1280.5 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0604
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178958 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/87.	4118766.cif
76324	2013-03-17	cif/ Adding structures of 4118766 via cif-deposit CGI script.	4118766.cif