Crystallography Open Database

Information card for entry 2203420

2203419 << 2203420 >> 2203421

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Structure parameters

Chemical name	Rotenone–acetic acid (2/1)
Formula	C48 H48 O14
Calculated formula	C48 H48 O14
SMILES	O=C1[C@H]2c3cc(OC)c(OC)cc3OC[C@H]2Oc2c1ccc1O[C@H](Cc21)C(=C)C.O=C1[C@H]2c3cc(OC)c(OC)cc3OC[C@H]2Oc2c1ccc1O[C@H](Cc21)C(=C)C.OC(=O)C
Title of publication	Rotenone–acetic acid (2/1)
Authors of publication	Yang, Shi-Ping; Chen, Hong-Mei; Znang, Fan; Chen, Qiong Qiong; Yu, Xi-Bin; Huang, Ji-Guang; Xu, Han-Hong
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	4
Pages of publication	o532 - o534
a	9.1356 ± 0.0016 Å
b	15.359 ± 0.003 Å
c	15.082 ± 0.003 Å
α	90°
β	92.652 ± 0.004°
γ	90°
Cell volume	2113.9 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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 all reflections	0.0993
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1462
Goodness-of-fit parameter for all reflections included in the refinement	0.953
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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