Crystallography Open Database

Information card for entry 1504304

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Structure parameters

Formula	C16 H19 N O3
Calculated formula	C16 H19 N O3
SMILES	C12=C(CC(C1)(C)C)C(=O)N1C[C@@H]3C[C@H]4C=C[C@]3([C@H]1O2)O4
Title of publication	Microwave-assisted domino and multicomponent reactions with cyclic acylketenes: expeditious syntheses of oxazinones and oxazindiones.
Authors of publication	Presset, Marc; Coquerel, Yoann; Rodriguez, Jean
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	24
Pages of publication	5706 - 5709
a	6.2054 ± 0.0001 Å
b	10.304 ± 0.0002 Å
c	21.8082 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1394.43 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1497
Goodness-of-fit parameter for all reflections included in the refinement	1.189
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504304.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504304.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504304.cif
39589	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504304 via cif-deposit CGI script.	1504304.cif