Crystallography Open Database

Information card for entry 7219452

7219451 << 7219452 >> 7219453

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Structure parameters

Formula	C52 H40 O6
Calculated formula	C52 H40 O6
SMILES	c12c(cc(c(c1)C#Cc1ccccc1)C#Cc1ccccc1)OCCOCCOc1c(cc(c(c1)C#Cc1ccccc1)C#Cc1ccccc1)OCCOCCO2
Title of publication	Synthesis of 4-Hydroxyindole Fused Isocoumarin Derivatives and Their Fluorescence “Turn-Off” Sensing Cu(II) Ions
Authors of publication	Pramanik, Animesh; Pathak, Sudipta; Das, Doyel; Kundu, Ashis; Maity, Subhendu; Guchhait, Nikhil
Journal of publication	RSC Adv.
Year of publication	2015
a	6.1935 ± 0.0009 Å
b	19.541 ± 0.003 Å
c	16.698 ± 0.003 Å
α	90°
β	94.763 ± 0.003°
γ	90°
Cell volume	2013.9 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
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	0.2186
Residual factor for significantly intense reflections	0.1286
Weighted residual factors for significantly intense reflections	0.2204
Weighted residual factors for all reflections included in the refinement	0.2502
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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.	7219452.cif
180525	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 7/21/94.	7219452.cif
130283	2015-02-03	cif/ Adding structures of 7219448, 7219449, 7219450, 7219451, 7219452 via cif-deposit CGI script.	7219452.cif