Crystallography Open Database

Information card for entry 1508281

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Structure parameters

Formula	C19 H28 N2 O2 S
Calculated formula	C19 H28 N2 O2 S
SMILES	c1ccccc1N1O[C@H](C)C=C([C@H]1CCC)/C=N/S(=O)C(C)(C)C
Title of publication	Highly Efficient Asymmetric Synthesis of Enantiopure Dihydro-1,2-oxazines: Dual-Organocatalyst-Promoted Asymmetric Cascade Reaction.
Authors of publication	Lin, Hua; Tan, Yu; Sun, Xing-Wen; Lin, Guo-Qiang
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	15
Pages of publication	3818 - 3821
a	9.2607 ± 0.0009 Å
b	10.5798 ± 0.0011 Å
c	20.273 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1986.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0397
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	1508281.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.	1508281.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508281.cif
66269	2012-09-09	cif/ Adding structures of 1508281 via cif-deposit CGI script.	1508281.cif