Crystallography Open Database

Information card for entry 4030953

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Structure parameters

Formula	C29 H18 O4
Calculated formula	C29 H18 O4
SMILES	O=C(c1ccccc1)c1c(=O)c(c(c2ccccc2)c2occc2c1)C(=O)c1ccccc1
Title of publication	Modular assembly of furotropones and benzofurotropones, and study of their physicochemical properties.
Authors of publication	Shirke, Rajendra P.; Ramasastry, S. S. V.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	10
Pages of publication	4893 - 4903
a	9.517 ± 0.003 Å
b	21.237 ± 0.008 Å
c	11.104 ± 0.004 Å
α	90°
β	104.868 ± 0.009°
γ	90°
Cell volume	2169.1 ± 1.3 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	0.1766
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1323
Weighted residual factors for all reflections included in the refinement	0.1823
Goodness-of-fit parameter for all reflections included in the refinement	0.914
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030953.cif
138270	2015-06-05	cif/ Updating files of 4030953 Original log message: Adding full bibliography for 4030953.cif.	4030953.cif
136305	2015-05-13	cif/ Adding structures of 4030953 via cif-deposit CGI script.	4030953.cif