Crystallography Open Database

Information card for entry 1506885

Preview

Coordinates	1506885.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H68 O12
Calculated formula	C67 H67 O12
SMILES	O1c2c3c4OCOc5c(c6OCOc7c8c9OCOc%10c(c(OC1)c1C(c2cc4C(c5cc6C(c7cc9C(c%10c1)CCC)CCC)CCC)CCC)COc1cc(OC8)ccc1)COc1cc(OC3)ccc1.c1(ccccc1)C
Title of publication	Small cavitands specifically binding a water molecule.
Authors of publication	Ihm, Chaesang; In, Youngyong; Park, Youngja; Paek, Kyungsoo
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	3
Pages of publication	369 - 372
a	12.131 ± 0.006 Å
b	13.169 ± 0.004 Å
c	19.099 ± 0.006 Å
α	94.45 ± 0.03°
β	96.33 ± 0.04°
γ	110.15 ± 0.03°
Cell volume	2825 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1094
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1591
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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