Crystallography Open Database

Information card for entry 2238261

Preview

Coordinates	2238261.cif
Structure factors	2238261.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	2-Methyl-4-(naphthalen-2-yl)-3a-nitro-3,3a,4,9b-tetrahydro-2<i>H</i>-spiro[chromeno[3,4-<i>c</i>]pyrrole-1,3'-indolin]-2'-one
Formula	C29 H23 N3 O4
Calculated formula	C29 H23 N3 O4
SMILES	c12ccccc1[C@H]1[C@@]([C@@H](c3cccc4ccccc34)O2)(CN([C@@]21c1ccccc1NC2=O)C)N(=O)=O.c12ccccc1[C@@H]1[C@]([C@H](c3cccc4ccccc34)O2)(CN([C@]21c1ccccc1NC2=O)C)N(=O)=O
Title of publication	2-Methyl-4-(naphthalen-2-yl)-3a-nitro-3,3a,4,9b-tetrahydro-2<i>H</i>-spiro[chromeno[3,4-<i>c</i>]pyrrole-1,3'-indolin]-2'-one
Authors of publication	Devi, Seenivasan Karthiga; Srinivasan, Thothadri; Rao, Jonnalagadda Naga Siva; Raghunathan, Raghavachary; Velmurugan, Devadasan
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	7
Pages of publication	o1045 - o1046
a	9.4359 ± 0.0006 Å
b	16.5086 ± 0.0011 Å
c	15.1964 ± 0.001 Å
α	90°
β	96.363 ± 0.004°
γ	90°
Cell volume	2352.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0799
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	2238261.cif 2238261.hkl
181304	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 2/23/82.	2238261.cif 2238261.hkl
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2238261.cif 2238261.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2238261.cif 2238261.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2238261.cif 2238261.hkl
87522	2013-08-27	cif/ Adding structures of 2238261 via cif-deposit CGI script.	2238261.cif