Crystallography Open Database

Information card for entry 4114976

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Structure parameters

Formula	C20 H18 O4
Calculated formula	C20 H18 O4
SMILES	O(C(=O)/C=C/C=C/C(=O)OCc1ccccc1)Cc1ccccc1
Title of publication	Crystal Engineering for Topochemical Polymerization of Muconic Esters Using Halogen-Halogen and CH/π Interactions as Weak Intermolecular Interactions
Authors of publication	Akikazu Matsumoto; Toshihiro Tanaka; Takashi Tsubouchi; Kohji Tashiro; Seishi Saragai; Shinsuke Nakamoto
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	8891 - 8902
a	9.152 ± 0.022 Å
b	5.706 ± 0.006 Å
c	16.959 ± 0.024 Å
α	90 ± 0°
β	104.683 ± 0.06°
γ	90 ± 0°
Cell volume	857 ± 3 Å³
Cell temperature	298 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0402
Goodness-of-fit parameter for significantly intense reflections	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	xray
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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