Crystallography Open Database

Information card for entry 2202527

2202526 << 2202527 >> 2202528

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Coordinates	2202527.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3α-feruloyltaraxerol dicholomethane
Formula	C41 H60 Cl2 O4
Calculated formula	C41 H60 Cl2 O4
SMILES	COc1cc(/C=C\C(=O)O[C@@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@@]3(C2=CC[C@@]2([C@H]3CC(C)(C)CC2)C)C)C)C)ccc1O.ClCCl
Title of publication	Absolute configuration of 3α-feruloyltaraxerol dichloromethane solvate
Authors of publication	Suchada Chantrapromma; Hoong-Kun Fun; Ibrahim Abdul Razak; Surat Laphookhieo; Chatchanok Karalai
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	12
Pages of publication	o1864 - o1866
a	12.5558 ± 0.001 Å
b	8.5131 ± 0.0007 Å
c	18.6076 ± 0.0015 Å
α	90°
β	104.834 ± 0.001°
γ	90°
Cell volume	1922.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0783
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1416
Weighted residual factors for all reflections included in the refinement	0.1524
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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