Crystallography Open Database

Information card for entry 2237296

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Structure parameters

Chemical name	(4<i>R</i>,4a<i>R</i>,7a<i>S</i>*)-5-Oxo-6-phenyl-4a,5,6,7,7a,8-hexahydro-4<i>H</i>-furo[2,3-<i>f</i>]isoindole-4-carboxylic acid
Formula	C17 H15 N O4
Calculated formula	C17 H15 N O4
SMILES	o1ccc2c1C[C@H]1[C@H]([C@H]2C(=O)O)C(=O)N(c2ccccc2)C1.o1ccc2c1C[C@@H]1[C@@H]([C@@H]2C(=O)O)C(=O)N(c2ccccc2)C1
Title of publication	(4<i>R</i>,4a<i>R</i>,7a<i>S</i>*)-5-Oxo-6-phenyl-4a,5,6,7,7a,8-hexahydro-4<i>H</i>-furo[2,3-<i>f</i>]isoindole-4-carboxylic acid
Authors of publication	Horak, Yuriy I.; Lytvyn, Roman Z.; Zubkov, Fedor I.; Nikitina, Eugeniya V.; Homza, Yuriy V.; Lis, Tadeusz; Kinzhybalo, Vasyl; Obushak, Mykola D.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	2
Pages of publication	o273 - o274
a	12.107 ± 0.004 Å
b	16.945 ± 0.005 Å
c	27.37 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	5615 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.1272
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.	2237296.cif 2237296.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.	2237296.cif 2237296.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.	2237296.cif 2237296.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.	2237296.cif 2237296.hkl
75609	2013-03-10	hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files.	2237296.cif 2237296.hkl
75296	2013-03-09	cif/ Adding structures of 2237296 via cif-deposit CGI script.	2237296.cif