Crystallography Open Database

Information card for entry 7151240

Preview

Coordinates	7151240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Cl N O4
Calculated formula	C20 H18 Cl N O4
SMILES	c1(c(c(c(C(=O)OC)[nH]1)c1ccc(cc1)OC)c1ccc(cc1)OC)Cl
Title of publication	The regioselective synthesis of aryl pyrroles.
Authors of publication	Smith, Jason A.; Ng, Sarah; White, Jonathon
Journal of publication	Organic & biomolecular chemistry
Year of publication	2006
Journal volume	4
Journal issue	12
Pages of publication	2477 - 2482
a	10.7431 ± 0.0008 Å
b	13.5397 ± 0.001 Å
c	19.375 ± 0.0015 Å
α	101.138 ± 0.002°
β	97.455 ± 0.002°
γ	96.572 ± 0.002°
Cell volume	2713.5 ± 0.4 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1483
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.0613
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	0.591
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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