Crystallography Open Database

Information card for entry 2242829

Preview

Coordinates	2242829.cif
Structure factors	2242829.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	6a,6b,7,11a-Tetrahydro-6<i>H</i>,9<i>H</i>-spiro[chromeno[3',4':3,4]pyrrolo[1,2-<i>c</i>]thiazole-11,3'-indoline]-2',6-dione
Formula	C20 H16 N2 O3 S
Calculated formula	C20 H16 N2 O3 S
SMILES	S1C[C@@H]2N(C1)[C@]1([C@H]3c4c(OC(=O)[C@@H]23)cccc4)C(=O)Nc2ccccc12.S1C[C@H]2N(C1)[C@@]1([C@@H]3c4c(OC(=O)[C@H]23)cccc4)C(=O)Nc2ccccc12
Title of publication	Crystal structures of 6a,6b,7,11a-tetrahydro-6<i>H</i>,9<i>H</i>-spiro[chromeno[3',4':3,4]pyrrolo[1,2-<i>c</i>]thiazole-11,3'-indoline]-2',6-dione and 5'-methyl-6a,6b,7,11a-tetrahydro-6<i>H</i>,9<i>H</i>-spiro[chromeno[3',4':3,4]pyrrolo[1,2-<i>c</i>]thiazole-11,3'-indoline]-2',6-dione
Authors of publication	Pangajavalli, S.; Ranjithkumar, R.; Srinivasan, N.; Ramaswamy, S.; Selvanayagam, S.
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	2
Pages of publication	246 - 250
a	11.3058 ± 0.0009 Å
b	10.0905 ± 0.0008 Å
c	15.1957 ± 0.0012 Å
α	90°
β	101.072 ± 0.001°
γ	90°
Cell volume	1701.3 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.141
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
213287 (current)	2019-01-24	cif/ hkl/ Adding structures of 2242829, 2242830 via cif-deposit CGI script.	2242829.cif 2242829.hkl