Crystallography Open Database

Information card for entry 2005138

2005137 << 2005138 >> 2005139

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Coordinates	2005138.cif
Original IUCr paper	HTML

Structure parameters

Common name	morusin
Chemical name	2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-methyl-2-butenyl)-4H-6,6-dimethylpyrano- [2,3-h]-1-benzopyran-4-one
Formula	C25 H24 O6
Calculated formula	C25 H24 O6
SMILES	o1c(c(c(=O)c2c(O)cc3c(c12)C=CC(O3)(C)C)CC=C(C)C)c1c(O)cc(O)cc1
Title of publication	Morusin and Morusin Dimethyl Ether
Authors of publication	Uchida, A.; Mizutani, H.; Ohshima, S.; Oonishi, I.; Hano, Y.; Fukai, T.; Nomura, T.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	7
Pages of publication	1713 - 1716
a	11.0672 ± 0.0008 Å
b	17.685 ± 0.0012 Å
c	12.0475 ± 0.0008 Å
α	90°
β	111.945 ± 0.005°
γ	90°
Cell volume	2187.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.08
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for all reflections	0.2162
Weighted residual factors for significantly intense reflections	0.1848
Goodness-of-fit parameter for all reflections	0.787
Goodness-of-fit parameter for significantly intense reflections	0.778
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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