Crystallography Open Database

Information card for entry 1546524

Preview

Coordinates	1546524.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N O5
Calculated formula	C20 H19 N O5
SMILES	c1ccccc1/C=C(\NC(=O)OCc1ccccc1)C(=O)C(=O)OCC
Title of publication	Cross-Aldol Reaction of Activated Carbonyls with Nitrosocarbonyl Intermediates: Stereoselective Synthesis toward α-Hydroxy-β-amino Esters and Amides.
Authors of publication	Mallik, Sumitava; Bhajammanavar, Vinod; Ramakrishna, Isai; Baidya, Mahiuddin
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	14
Pages of publication	3843 - 3846
a	9.1369 ± 0.0002 Å
b	9.5857 ± 0.0003 Å
c	11.5538 ± 0.0003 Å
α	81.1656 ± 0.0012°
β	75.102 ± 0.0011°
γ	71.2285 ± 0.0011°
Cell volume	923.11 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0699
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1697
Weighted residual factors for all reflections included in the refinement	0.1814
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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