Crystallography Open Database

Information card for entry 4024245

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Coordinates	4024245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 N2 O6 S
Calculated formula	C27 H26 N2 O6 S
Title of publication	Application of Secondary Alkyl Halides to a Domino Aryl Alkylation Reaction for the Synthesis of Aromatic Heterocycles
Authors of publication	Alena Rudolph; Nils Rackelmann; Marc-Olivier Turcotte-Savard; Mark Lautens
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	289 - 297
a	10.0109 ± 0.0007 Å
b	11.0993 ± 0.0012 Å
c	11.8283 ± 0.0014 Å
α	73.54 ± 0.004°
β	84.798 ± 0.006°
γ	85.389 ± 0.006°
Cell volume	1253.2 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1384
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.1636
Weighted residual factors for all reflections included in the refinement	0.2056
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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