Crystallography Open Database

Information card for entry 1505560

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Structure parameters

Formula	C46 H54 N2 O7 S2
Calculated formula	C46 H54 N2 O7 S2
SMILES	S1(=O)(=Nc2c([C@@H]([C@H]1[C@@H](CC(=O)[C@H]1S(=Nc3c([C@@H]1C=C(C)C)cc(OC)c(OC)c3C)(=O)c1ccccc1)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	15.0309 ± 0.0004 Å
b	15.0309 ± 0.0004 Å
c	37.985 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	8581.9 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.1551
Residual factor for significantly intense reflections	0.0926
Weighted residual factors for significantly intense reflections	0.1473
Weighted residual factors for all reflections included in the refinement	0.1657
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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.	1505560.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.	1505560.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505560.cif
45729	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505560 via cif-deposit CGI script.	1505560.cif