Crystallography Open Database

Information card for entry 4104561

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Structure parameters

Formula	C27 H29 N O2 S Si
Calculated formula	C27 H29 N O2 S Si
SMILES	Cc1ccc(S(=O)(=O)n2c3c(c4[Si](c5c(c24)cccc5)(C(C)C)C(C)C)cccc3)cc1
Title of publication	Palladium-Catalyzed Intramolecular Coupling of 2-[(2-Pyrrolyl)silyl]aryl Triflates through 1,2-Silicon Migration
Authors of publication	Kenji Mochida; Masaki Shimizu; Tamejiro Hiyama
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	8350 - 8351
a	17.8271 ± 0.0014 Å
b	14.2864 ± 0.0011 Å
c	20.0246 ± 0.0016 Å
α	90°
β	96.779 ± 0.001°
γ	90°
Cell volume	5064.3 ± 0.7 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	6
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	0.1135
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1787
Weighted residual factors for all reflections included in the refinement	0.196
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	4104561.cif
178791	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 4/10/45.	4104561.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104561.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104561.cif
29586	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104561 via cif-deposit CGI script.	4104561.cif