Crystallography Open Database

Information card for entry 4028153

Preview

Coordinates	4028153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H31 N O3 S Si
Calculated formula	C26 H31 N O3 S Si
SMILES	c1ccccc1[Si](C1=C2[C@@H](C(=O)C(=C2CN(S(=O)(=O)c2ccc(cc2)C)CC1)C)C)(C)C
Title of publication	Enantioselective Synthesis of 5,7-Bicyclic Ring Systems from Axially Chiral Allenes Using a Rh(I)-Catalyzed Cyclocarbonylation Reaction
Authors of publication	Francois Grillet; Kay M. Brummond
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	3737 - 3754
a	19.4022 ± 0.0008 Å
b	8.942 ± 0.0004 Å
c	14.2378 ± 0.0006 Å
α	90°
β	93.347 ± 0.001°
γ	90°
Cell volume	2465.97 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1345
Residual factor for significantly intense reflections	0.134
Weighted residual factors for significantly intense reflections	0.3943
Weighted residual factors for all reflections included in the refinement	0.3947
Goodness-of-fit parameter for all reflections included in the refinement	4.123
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178460 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/81.	4028153.cif
94208	2014-01-22	cif/ Adding structures of 4028153 via cif-deposit CGI script.	4028153.cif