Crystallography Open Database

Information card for entry 7112773

Preview

Coordinates	7112773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H27 N O3
Calculated formula	C21 H27 N O3
SMILES	C(=N(C(C)(C)C)=O)[C@H]([C@@H](c1ccc(cc1)OC)OC)c1ccccc1.C(=N(C(C)(C)C)=O)[C@@H]([C@H](c1ccc(cc1)OC)OC)c1ccccc1
Title of publication	N-Trimethylsilyloxyenamines as new aldehyde enolate synthons: general, efficient and diastereoselective aldol reaction with ketals and acetals
Authors of publication	Sonawane, Manoj R.; Císařová, Ivana; Lyapkalo, Ilya M.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2010
Journal volume	46
Journal issue	15
Pages of publication	2656 - 2658
a	16.1659 ± 0.0005 Å
b	5.6972 ± 0.0002 Å
c	20.6824 ± 0.0005 Å
α	90°
β	90.5706 ± 0.0018°
γ	90°
Cell volume	1904.76 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0771
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7105402
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209734 (current)	2018-08-16	cif/7/ Updating bibliography in entries 7105401-7105403, 7112772-7112774. Marking entries 7112772-7112774 as duplicates of entries 7105401-7105403.	7112773.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7112773.cif
112083	2014-04-29	cif/ Adding structures of 7112772, 7112773, 7112774 via cif-deposit CGI script.	7112773.cif