Crystallography Open Database

Information card for entry 4119229

4119228 << 4119229 >> 4119230

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Structure parameters

Formula	C17 H16 O2
Calculated formula	C17 H16 O2
SMILES	O1c2cc(ccc2[C@](c2ccc(cc2)C)(C)C1=O)C
Title of publication	Pd(II)-Catalyzed Enantioselective C-H Activation/C-O Bond Formation: Synthesis of Chiral Benzofuranones
Authors of publication	Xiu-Fen Cheng; Yan Li; Yi-Ming Su; Feng Yin; Jian-Yong Wang; Jie Sheng; Harit U. Vora; Xi-Sheng Wang; Jin-Quan Yu
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	1236 - 1239
a	5.9133 ± 0.0001 Å
b	11.6063 ± 0.0003 Å
c	9.9179 ± 0.0002 Å
α	90°
β	94.063 ± 0.002°
γ	90°
Cell volume	678.97 ± 0.03 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 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	0.0313
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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