Crystallography Open Database

Information card for entry 4022222

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Structure parameters

Formula	C36 H25 F7 O2
Calculated formula	C36 H25 F7 O2
SMILES	Fc1c(Oc2ccc(C(=C(\CC)c3ccccc3)\c3ccc(OCc4ccccc4)cc3)cc2)c(F)c(F)c(c1F)C(F)(F)F
Title of publication	Synthesis of (Z)-4-Hydroxytamoxifen and (Z)-2-[4-[1-(p-Hydroxyphenyl)-2-phenyl]-1butenyl]phenoxyacetic Acid
Authors of publication	Anastasia Detsi; Maria Koufaki; Theodora Calogeropoulou
Journal of publication	Journal of Organic Chemistry
Year of publication	2002
Journal volume	67
Pages of publication	4608 - 4611
a	15.57 ± 0.01 Å
b	15.58 ± 0.01 Å
c	24.91 ± 0.01 Å
α	90°
β	91.65 ± 0.02°
γ	90°
Cell volume	6045 ± 7 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.1009
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for all reflections	0.2
Weighted residual factors for significantly intense reflections	0.1683
Goodness-of-fit parameter for all reflections	1.064
Goodness-of-fit parameter for significantly intense reflections	1.16
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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