Crystallography Open Database

Information card for entry 1507554

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Structure parameters

Formula	C22 H23 N O4
Calculated formula	C22 H23 N O4
SMILES	O1[C@H](O[C@H]2C(=O)OCC2(C)C)C[C@@H](N=C1c1ccccc1)c1ccccc1
Title of publication	First Asymmetric Synthesis of a 6-Alkoxy-5,6-dihydro-1,3-oxazine: A Promising Enantioselective Route to β-Amido Aldehydes
Authors of publication	Gizecki, Patricia; Dhal, Robert; Toupet, Loïc; Dujardin, Gilles
Journal of publication	Organic Letters
Year of publication	2000
Journal volume	2
Journal issue	5
Pages of publication	585
a	11.144 ± 0.002 Å
b	11.144 ± 0.002 Å
c	27.418 ± 0.007 Å
α	90°
β	90°
γ	120°
Cell volume	2948.8 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.1392
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1589
Weighted residual factors for all reflections included in the refinement	0.1955
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507554.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.	1507554.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507554.cif
86280	2013-05-21	smi/1 Adding SMILES in subdir 1 of truly chiral compounds.	1507554.cif
54582	2012-04-28	cif/ Adding structures of 1507554 via cif-deposit CGI script.	1507554.cif