Crystallography Open Database

Information card for entry 7109672

Preview

Coordinates	7109672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 I N O
Calculated formula	C15 H14 I N O
SMILES	c1(c(cc2c(c3c(ccc(c3)OC)n2C)c1)C)I
Title of publication	Iodine recycling via 1,3-migration in iodoindoles under metal catalysis
Authors of publication	Benito Alcaide; Pedro Almendros; Jose M. Alonso; Sara Cembellin; Israel Fernandez; Teresa Martinez del Campo; M. Rosario Torres
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	7779
a	6.2989 ± 0.0009 Å
b	11.2618 ± 0.0016 Å
c	9.7942 ± 0.0014 Å
α	90°
β	103.974 ± 0.002°
γ	90°
Cell volume	674.21 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0284
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0721
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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