Crystallography Open Database

Information card for entry 1505561

Preview

Coordinates	1505561.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H45 N O5 S
Calculated formula	C36 H45 N O5 S
SMILES	S1(=O)(=Nc2c([C@@H]([C@H]1[C@H](CC(=O)Oc1ccc(cc1C(C)(C)C)C)C)C=C(C)C)cc(OC)c(OC)c2C)c1ccccc1
Title of publication	Benzothiazines in organic synthesis. Stereoselectivity in the intermolecular Michael addition reactions of benzothiazines.
Authors of publication	Harmata, Michael; Chen, Yugang; Barnes, Charles L.
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	23
Pages of publication	4701 - 4704
a	12.5267 ± 0.001 Å
b	12.6609 ± 0.001 Å
c	21.3678 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	3388.9 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0387
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
176729 (current)	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.	1505561.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505561.cif
45730	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505561 via cif-deposit CGI script.	1505561.cif