Crystallography Open Database

Information card for entry 1540518

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Structure parameters

Formula	C38 H35 N O Si
Calculated formula	C38 H35 N O Si
SMILES	[Si@@]1(c2c(n(c(=O)c(c2c2c1cccc2)CCC)c1ccccc1)c1ccccc1)(C(C)(C)C)C#Cc1ccccc1
Title of publication	Rhodium-catalyzed asymmetric synthesis of silicon-stereogenic silicon-bridged arylpyridinones
Authors of publication	Shintani, Ryo; Takano, Ryo; Nozaki, Kyoko
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	2
Pages of publication	1205
a	9.568 ± 0.004 Å
b	14.645 ± 0.004 Å
c	21.564 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3021.6 ± 1.7 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0735
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.1856
Weighted residual factors for all reflections included in the refinement	0.1881
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540518.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1540518.cif
175902	2016-02-04	cif/ Updating files of 1540518 Original log message: Adding full bibliography for 1540518.cif.	1540518.cif
170224	2015-11-12	cif/ Adding structures of 1540518 via cif-deposit CGI script.	1540518.cif