Crystallography Open Database

Information card for entry 7220983

7220982 << 7220983 >> 7220984

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Structure parameters

Formula	C18 H13 N O4 S
Calculated formula	C18 H13 N O4 S
SMILES	S1(=O)(=O)Oc2ccccc2[C@H]2N1COc1c2c2ccccc2cc1
Title of publication	Organocatalytic Enantioselective aza-Friedel-Crafts Reaction of 2-Naphthols with Benzoxathiazine 2,2-dioxides
Authors of publication	Montesinos-Magraner, Marc; Cantón, Rubén; Vila, Carlos; Blay, Gonzalo; Fernández, Isabel; Muñoz, Carmen; Pedro, Jose R.
Journal of publication	RSC Adv.
Year of publication	2015
a	7.627 ± 0.0001 Å
b	10.353 ± 0.0002 Å
c	18.997 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1500.05 ± 0.04 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	0.0612
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	7220983.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220983.cif
139942	2015-07-03	cif/ Adding structures of 7220982, 7220983 via cif-deposit CGI script.	7220983.cif