Crystallography Open Database

Information card for entry 4027855

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Structure parameters

Chemical name	N-mesitoyl-3,3-dimethyl-5-hydroxyl-isoxazolidine
Formula	C15 H21 N O3
Calculated formula	C15 H21 N O3
SMILES	O1N(C(CC1O)(C)C)C(=O)c1c(cc(cc1C)C)C
Title of publication	N,O-Nucleosides from Ene Reactions of Nitrosocarbonyl Intermediates with the 3-Methyl-2-buten-1-ol
Authors of publication	Paolo Quadrelli; Mariella Mella; Serena Carosso; Bruna Bovio
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	516 - 526
a	8.551 ± 0.001 Å
b	21.374 ± 0.004 Å
c	17.241 ± 0.002 Å
α	90°
β	104.26 ± 0.01°
γ	90°
Cell volume	3054 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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 significantly intense reflections	0.0482
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	0.871
Diffraction radiation wavelength	0.710738 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027855.cif
178457	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 4/02/78.	4027855.cif
93896	2014-01-20	cif/ Adding structures of 4027855 via cif-deposit CGI script.	4027855.cif