Crystallography Open Database

Information card for entry 4130587

Preview

Coordinates	4130587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 Br N2 O3
Calculated formula	C22 H19 Br N2 O3
SMILES	Brc1ccc(n2nc(c3[C@@H](C(=C(Oc23)C)C(=O)OC)c2ccccc2)C)cc1
Title of publication	Amine-Catalyzed Asymmetric (3 + 3) Annulations of β'-Acetoxy Allenoates: Enantioselective Synthesis of 4H-Pyrans.
Authors of publication	Ni, Chunjie; Tong, Xiaofeng
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	25
Pages of publication	7872 - 7875
a	14.7436 ± 0.0011 Å
b	20.14 ± 0.0012 Å
c	27.3915 ± 0.0019 Å
α	90°
β	104.347 ± 0.005°
γ	90°
Cell volume	7879.9 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0872
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1658
Weighted residual factors for all reflections included in the refinement	0.1809
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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