Crystallography Open Database

Information card for entry 1547110

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Structure parameters

Formula	C23 H31 N O5
Calculated formula	C23 H31 N O5
SMILES	c1ccccc1/C=C(\NC(=O)O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)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	10.3276 ± 0.0003 Å
b	8.421 ± 0.0003 Å
c	13.1353 ± 0.0004 Å
α	90°
β	95.4153 ± 0.0015°
γ	90°
Cell volume	1137.26 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0586
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
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.	1547110.cif
200628	2017-09-12	cif/ Adding structures of 1547110 via cif-deposit CGI script.	1547110.cif