Crystallography Open Database

Information card for entry 4109057

Preview

Structure parameters

Formula	C31 H33 Br I N O5 Si
Calculated formula	C31 H33 Br I N O5 Si
SMILES	Ic1cc2[C@@]3(O[C@@H]([C@@H]([Si](C)(C)c4ccc(OC)cc4)[C@@H]3C)CC(=O)OC)C(=O)N(c2cc1)Cc1c(Br)cccc1.Ic1cc2[C@]3(O[C@H]([C@H]([Si](C)(C)c4ccc(OC)cc4)[C@H]3C)CC(=O)OC)C(=O)N(c2cc1)Cc1c(Br)cccc1
Title of publication	Synthesis and Cellular Profiling of Diverse Organosilicon Small Molecules
Authors of publication	Annaliese K. Franz; Philip D. Dreyfuss; Stuart L. Schreiber
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	1020 - 1021
a	11.094 ± 0.006 Å
b	11.378 ± 0.006 Å
c	25.409 ± 0.013 Å
α	81.701 ± 0.008°
β	79.045 ± 0.008°
γ	82.545 ± 0.008°
Cell volume	3099 ± 3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.141
Residual factor for significantly intense reflections	0.0736
Weighted residual factors for significantly intense reflections	0.1439
Weighted residual factors for all reflections included in the refinement	0.1655
Goodness-of-fit parameter for all reflections included in the refinement	0.955
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109057.cif
178836	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/90.	4109057.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109057.cif
57808	2012-05-21	cif/ Adding structures of 4109057 via cif-deposit CGI script.	4109057.cif