Crystallography Open Database

Information card for entry 4027676

Preview

Coordinates	4027676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 Cl O2
Calculated formula	C16 H13 Cl O2
SMILES	c1cc(ccc1O[C@H]1C=Cc2ccccc2[C@@H]1O)Cl
Title of publication	Iridium-Catalyzed Asymmetric Ring-Opening of Oxabenzonorbornadienes with Phenols
Authors of publication	Hanchao Cheng; Dingqiao Yang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9756 - 9765
a	11.2632 ± 0.0016 Å
b	4.6207 ± 0.0006 Å
c	13.8939 ± 0.0017 Å
α	90°
β	110.966 ± 0.003°
γ	90°
Cell volume	675.22 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0395
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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