Crystallography Open Database

Information card for entry 7219620

7219619 << 7219620 >> 7219621

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Structure parameters

Formula	C51 H38 F2 N4 O4
Calculated formula	C51 H38 F2 N4 O4
SMILES	[C@]12([C@@H]([C@]([C@@]3([C@H]1C(=O)c1ccccc1)c1cc(ccc1N(C3=O)Cc1ccccc1)F)(c1ccccc1)O)Nc1ccccn1)c1cc(ccc1N(C2=O)Cc1ccccc1)F.[C@@]12([C@H]([C@@]([C@]3([C@@H]1C(=O)c1ccccc1)c1cc(ccc1N(C3=O)Cc1ccccc1)F)(c1ccccc1)O)Nc1ccccn1)c1cc(ccc1N(C2=O)Cc1ccccc1)F
Title of publication	Base Catalysed Domino and Self-domino Michael-Aldol Reactions: One-pot Synthesis of Dispirocyclopentaneoxindoles Containing Multiple Chiral Stereocenters
Authors of publication	Koorathota, Suman; Thennarasu, Sathiah
Journal of publication	RSC Adv.
Year of publication	2015
a	11.97 ± 0.0005 Å
b	15.5516 ± 0.0008 Å
c	23.1725 ± 0.0011 Å
α	90°
β	103.186 ± 0.0019°
γ	90°
Cell volume	4199.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7219620.cif
180527	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/96.	7219620.cif
132119	2015-02-20	cif/ Adding structures of 7219619, 7219620 via cif-deposit CGI script.	7219620.cif