Crystallography Open Database

Information card for entry 4024874

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Coordinates	4024874.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25.93 Br0.07 N2 O3
Calculated formula	C21 H25.93 Br0.07 N2 O3
Title of publication	Application of Cross-Conjugated Heteroaromatic Betaines to the Synthesis of the Schizozygane Alkaloid (\±)-Strempeliopine
Authors of publication	Drew R. Bobeck; Hyoung Ik Lee; Andrew C. Flick; Albert Padwa
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	7389 - 7402
a	8.02 ± 0.0008 Å
b	10.4318 ± 0.0012 Å
c	11.598 ± 0.0015 Å
α	75.684 ± 0.007°
β	75.833 ± 0.006°
γ	87.738 ± 0.006°
Cell volume	911.37 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0998
Residual factor for significantly intense reflections	0.0893
Weighted residual factors for significantly intense reflections	0.2834
Weighted residual factors for all reflections included in the refinement	0.2911
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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