Crystallography Open Database

Information card for entry 7116365

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Structure parameters

Formula	C15 H12 O3
Calculated formula	C15 H12 O3
SMILES	O(CC(=O)c1ccccc1)C(=O)c1ccccc1
Title of publication	General base-tuned unorthodox synthesis of amides and ketoesters with water
Authors of publication	Saikat Khamarui; Rituparna Maiti; Dilip K. Maiti
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	384
a	9.0155 ± 0.0013 Å
b	14.112 ± 0.002 Å
c	9.6804 ± 0.0014 Å
α	90°
β	90.552 ± 0.005°
γ	90°
Cell volume	1231.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1048
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.2077
Weighted residual factors for all reflections included in the refinement	0.2377
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116365.cif
180277	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63.	7116365.cif
129615	2015-01-14	cif/ Adding structures of 7116365 via cif-deposit CGI script.	7116365.cif