Crystallography Open Database

Information card for entry 2237274

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Structure parameters

Chemical name	Methyl 4'-(4-fluorophenyl)-1'-methyl-3'-nitromethyl-2-oxospiro[indoline-3,2'-pyrrolidine]-3'-carboxylate
Formula	C21 H20 F N3 O5
Calculated formula	C21 H20 F N3 O5
SMILES	c1cccc2c1[C@]1(C(=O)N2)[C@]([C@H](CN1C)c1ccc(cc1)F)(CN(=O)=O)C(=O)OC.c1cccc2c1[C@@]1(C(=O)N2)[C@@]([C@@H](CN1C)c1ccc(cc1)F)(CN(=O)=O)C(=O)OC
Title of publication	Methyl 4'-(4-fluorophenyl)-1'-methyl-3'-nitromethyl-2-oxospiro[indoline-3,2'-pyrrolidine]-3'-carboxylate
Authors of publication	Revathi, B. K.; Sathya, S.; Usha, G.; Murugan, G.; Bakthadoss, M.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	2
Pages of publication	o278
a	8.0265 ± 0.0005 Å
b	25.7011 ± 0.0015 Å
c	9.7763 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2016.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.128
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.128
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.	2237274.cif 2237274.hkl
181294	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 2/23/72.	2237274.cif 2237274.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.	2237274.cif 2237274.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2237274.cif 2237274.hkl
75609	2013-03-10	hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files.	2237274.cif 2237274.hkl
75272	2013-03-09	cif/ Adding structures of 2237274 via cif-deposit CGI script.	2237274.cif