Crystallography Open Database

Information card for entry 2204587

2204586 << 2204587 >> 2204588

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2204587.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	2-[4-(benzyloxy)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dimethylthiophene
Formula	C27 H26 O3 S
Calculated formula	C27 H26 O3 S
SMILES	COc1cc(ccc1OC)c1sc(c(c1C)C)c1ccc(cc1)OCc1ccccc1
Title of publication	2-[4-(Benzyloxy)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dimethylthiophene
Authors of publication	Shi, Ji-Xian; Zheng, Xiu-Fang; Zhu, Ke; Lei, Ying-Jie; Shi, Ji-Guang
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	11
Pages of publication	o1977 - o1978
a	20.779 ± 0.008 Å
b	15.097 ± 0.006 Å
c	7.317 ± 0.003 Å
α	90°
β	96.624 ± 0.007°
γ	90°
Cell volume	2280 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1105
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1423
Weighted residual factors for all reflections included in the refinement	0.1778
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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