Crystallography Open Database

Information card for entry 4023415

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Structure parameters

Formula	C28 H30 O2
Calculated formula	C28 H30 O2
SMILES	Oc1c(c2c(cc1)cc(cc2)CCCC)c1c(O)ccc2cc(ccc12)CCCC
Title of publication	Linker-Oriented Design of Binaphthol Derivatives for Optical Resolution Using Lipase-Catalyzed Reaction
Authors of publication	Tomohiro Taniguchi; Taka-aki Fukuba; Shuhei Nakatsuka; Shuichi Hayase; Motoi Kawatsura; Hidemitsu Uno; Toshiyuki Itoh
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	3875 - 3884
a	10.195 ± 0.006 Å
b	8.387 ± 0.005 Å
c	13.54 ± 0.009 Å
α	90°
β	108.076 ± 0.017°
γ	90°
Cell volume	1100.6 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0684
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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