Crystallography Open Database

Information card for entry 7212769

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Structure parameters

Formula	C14 H8 O3
Calculated formula	C14 H8 O3
SMILES	c12c(cccc1)C(=O)OC(=O)c1c2cccc1
Title of publication	Chiral crystallization of ether- and imide-bridged biphenyl compounds without any outside chiral source
Authors of publication	Kinuta, Takafumi; Sato, Tomohiro; Tajima, Nobuo; Kuroda, Reiko; Matsubara, Yoshio; Imai, Yoshitane
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	11
Pages of publication	3483
a	17.034 ± 0.003 Å
b	3.893 ± 0.0006 Å
c	7.3497 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	487.38 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	7212769.cif
180458	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 7/21/27.	7212769.cif
93271	2014-01-12	cif/ Adding structures of 7212769, 7212770, 7212771 via cif-deposit CGI script.	7212769.cif