Crystallography Open Database

Information card for entry 4122337

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Coordinates	4122337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H30 N2 O8 S
Calculated formula	C41 H30 N2 O8 S
Title of publication	Palladium/Copper-catalyzed aerobic intermolecular cyclization of enediyne compounds and alkynes: interrupting cycloaromatization for (4 + 2) cross-benzannulation.
Authors of publication	Ling, Fei; Li, Zexiang; Zheng, Chenguang; Liu, Xiang; Ma, Cheng
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	31
Pages of publication	10914 - 10917
a	7.1363 ± 0.0005 Å
b	21.1151 ± 0.0017 Å
c	23.2821 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3508.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1501
Weighted residual factors for all reflections included in the refinement	0.1714
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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