Crystallography Open Database

Information card for entry 4122338

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Structure parameters

Formula	C32 H28 Br N O5 S
Calculated formula	C32 H28 Br N O5 S
SMILES	Brc1ccc(C(=O)c2cc3c(C(O)(N(S(=O)(=O)c4ccc(cc4)C)C3=O)c3ccccc3)c(c2CC)CC)cc1
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	11.5054 ± 0.0009 Å
b	11.633 ± 0.0007 Å
c	12.6576 ± 0.0009 Å
α	67.629 ± 0.006°
β	77.98 ± 0.006°
γ	63.713 ± 0.007°
Cell volume	1403 ± 0.2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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