Crystallography Open Database

Information card for entry 2239095

Preview

Coordinates	2239095.cif
Structure factors	2239095.hkl
Original paper (by DOI)	HTML

Structure parameters

Common name	quinoxaline-indene
Chemical name	6a-Nitro-6-(2,2,7,7-tetramethyltetrahydro-3a<i>H</i>-bis[1,3]dioxolo[4,5-<i>b</i>:4',5'-<i>d</i>]pyran-5-yl)-6a,6b,7,8,9,11a-hexahydro-6<i>H</i>-spiro[chromeno[3,4-<i>a</i>]pyrrolizine-11,11'-indeno[1,2-<i>b</i>]quinoxaline]
Formula	C39 H38 N4 O8
Calculated formula	C39 H38 N4 O8
SMILES	O1[C@@H]([C@@]2(N(=O)=O)[C@H]3N([C@]4(c5ccccc5c5nc6ccccc6nc45)[C@H]2c2c1cccc2)CCC3)[C@@H]1O[C@H]2OC(O[C@H]2[C@@H]2OC(O[C@H]12)(C)C)(C)C
Title of publication	6a-Nitro-6-(2,2,7,7-tetramethyltetrahydro-3a<i>H</i>-bis[1,3]dioxolo[4,5-<i>b</i>:4',5'-<i>d</i>]pyran-5-yl)-6a,6b,7,8,9,11a-hexahydro-6<i>H</i>-spiro[chromeno[3,4-<i>a</i>]pyrrolizine-11,11'-indeno[1,2-<i>b</i>]quinoxaline]
Authors of publication	Anuradha, T.; Naga Siva Rao, J.; Seshadri, P. R.; Raghunathan, R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	1
Pages of publication	o38 - o39
a	11.315 ± 0.0009 Å
b	15.629 ± 0.002 Å
c	19.419 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3434.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1124
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	0.965
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2239095.cif 2239095.hkl
181890	2016-04-06	hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90.	2239095.cif 2239095.hkl
181309	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/90.	2239095.cif 2239095.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2239095.cif 2239095.hkl
104984	2014-03-11	cif/ hkl/ Adding structures of 2239095 via cif-deposit CGI script.	2239095.cif 2239095.hkl