Crystallography Open Database

Information card for entry 4029194

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Structure parameters

Formula	C22 H14 O3
Calculated formula	C22 H14 O3
SMILES	c1(cc2ccccc2c2c3cc4ccccc4cc3oc12)OC(=O)C
Title of publication	Synthesis and properties of butterfly-shaped expanded naphthofuran derivatives.
Authors of publication	Nakanishi, Kentaro; Sasamori, Takahiro; Kuramochi, Kouji; Tokitoh, Norihiro; Kawabata, Takeo; Tsubaki, Kazunori
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	6
Pages of publication	2625 - 2631
a	22.7985 ± 0.0006 Å
b	5.4732 ± 0.0001 Å
c	25.1189 ± 0.0005 Å
α	90°
β	90.3016 ± 0.0018°
γ	90°
Cell volume	3134.31 ± 0.12 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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