Crystallography Open Database

Information card for entry 7127517

Preview

Coordinates	7127517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 O3
Calculated formula	C19 H18 O3
SMILES	CCOC(=O)Cc1cc2ccccc2c2c(cccc12)OC
Title of publication	Phenanthrenes/dihydrophenanthrenes: the selectivity controlled by different benzynes and allenes.
Authors of publication	Yao, Liangliang; Fang, Bo; Hu, Qiong; Lei, Yu; Bao, Li; Hu, Yimin
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	96
Pages of publication	15185 - 15188
a	9.1429 ± 0.0008 Å
b	10.3536 ± 0.0009 Å
c	16.2762 ± 0.0014 Å
α	90°
β	105.372 ± 0.001°
γ	90°
Cell volume	1485.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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