Crystallography Open Database

Information card for entry 2202171

2202170 << 2202171 >> 2202172

Preview

No preview available: file is not found.

Coordinates	Coordinates are not available: file is not found.
Structure factors	2202171.hkl
Original IUCr paper	HTML

Structure parameters

Formula	C12 H14 O2
Calculated formula	C12 H14 O2
SMILES	c1(c(c(ccc1)OC)OC(C)C)C#C
Title of publication	1-Ethynyl-2-isopropoxy-3-methoxybenzene
Authors of publication	Craig M. Williams; Lewis N. Mander; Paul V. Bernhardt
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	4
Pages of publication	o561 - o563
a	9.895 ± 0.001 Å
b	11.343 ± 0.002 Å
c	18.791 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2109.1 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Version history is temporarily not available due to server issues.