Crystallography Open Database

Information card for entry 7225394

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Structure parameters

Chemical name	(2S,4S)-4-amino-2-phenyl-3,4-dihydrobenzo[c][1,2]thiazine 2-oxide
Formula	C14 H14 N2 O S
Calculated formula	C14 H14 N2 O S
SMILES	[S@@]1(=O)(=Nc2c([C@H](N)C1)cccc2)c1ccccc1
Title of publication	Stereoselective synthesis of 4-aminobenzo[c][1,2]thiazine via a modification of the Harmata benzothiazine synthesis
Authors of publication	Battula, Sivarama Krishna; G. V., Subbareddy; I. E., Chakravarthy; Saravanan, Vadivelu
Journal of publication	RSC Adv.
Year of publication	2016
a	7.4373 ± 0.0006 Å
b	9.4766 ± 0.0006 Å
c	17.5593 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1237.59 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0324
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225394.cif
183211	2016-06-01	cif/ Adding structures of 7225394 via cif-deposit CGI script.	7225394.cif