Crystallography Open Database

Information card for entry 4028953

Preview

Coordinates	4028953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 N2 O2
Calculated formula	C19 H22 N2 O2
SMILES	O=C(Nc1cc(cc(c1)C)C)[C@@H](N(C=O)C)Cc1ccccc1
Title of publication	Asymmetric Reduction of Imines with Trichlorosilane, Catalyzed by Sigamide, an Amino Acid-Derived Formamide: Scope and Limitations†
Authors of publication	Malkov, Andrei V.; Vranková, Kvetoslava; Stončius, Sigitas; Kočovský, Pavel
Journal of publication	The Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Journal issue	16
Pages of publication	5839 - 5849
a	6.109 ± 0.0002 Å
b	9.86 ± 0.0004 Å
c	15.031 ± 0.0006 Å
α	75.552 ± 0.002°
β	81.201 ± 0.002°
γ	76.698 ± 0.002°
Cell volume	848.83 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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
178468 (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 4/02/89.	4028953.cif
99149	2014-01-30	cif/ Adding structures of 4028953 via cif-deposit CGI script.	4028953.cif