Crystallography Open Database

Information card for entry 2021786

2021785 << 2021786 >> 2021787

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Structure parameters

Formula	C32 H30 O3
Calculated formula	C32 H30 O3
SMILES	O=C([C@@](O)(c1ccc(c2ccccc2)cc1)C[C@@H](CC(=O)c1ccc(c2ccccc2)cc1)C)C.O=C([C@](O)(c1ccc(c2ccccc2)cc1)C[C@H](CC(=O)c1ccc(c2ccccc2)cc1)C)C
Title of publication	Unusual structure of a biphenyl fragment: the important role of weak interactions
Authors of publication	Vashchenko, Alexander; Smirnov, Vladimir; Semenova, Nadezhda; Schmidt, Elena
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	11
a	5.954 ± 0.016 Å
b	7.88 ± 0.02 Å
c	26.3 ± 0.07 Å
α	89.56 ± 0.07°
β	86.85 ± 0.06°
γ	87.68 ± 0.06°
Cell volume	1231 ± 6 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
219109 (current)	2019-10-05	cif/ hkl/ Adding structures of 2021786 via cif-deposit CGI script.	2021786.cif 2021786.hkl