Crystallography Open Database

Information card for entry 4109444

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Structure parameters

Formula	C34 H31 N O4 Si
Calculated formula	C34 H31 N O4 Si
SMILES	[Si](O[C@@H](C(=O)OC)[C@@H](Nc1c(O)cccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Chiral Brønsted Acid Catalyzed Enantioselective Mannich-Type Reaction
Authors of publication	Masahiro Yamanaka; Junji Itoh; Kohei Fuchibe; Takahiko Akiyama
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6756 - 6764
a	11.247 ± 0.0003 Å
b	32.831 ± 0.0004 Å
c	16.065 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5932 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0427
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	1.298
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.	4109444.cif
178840	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 4/10/94.	4109444.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109444.cif
58218	2012-05-25	cif/ Adding structures of 4109444 via cif-deposit CGI script.	4109444.cif