Crystallography Open Database

Information card for entry 7134222

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Coordinates	7134222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H31 Br O5
Calculated formula	C35 H31 Br O5
Title of publication	Diastereoselective synthesis of benzazocines by Zn(OTf)<sub>2</sub>-catalyzed (4+4) cyclocondensation of multisubstituted donor-acceptor cyclopropanes with anthranils.
Authors of publication	Huang, Xuelian; Yang, Gaosheng; Chai, Zhuo
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2025
Journal volume	61
Journal issue	18
Pages of publication	3704 - 3707
a	11.5209 ± 0.0002 Å
b	11.5209 ± 0.0002 Å
c	40.4128 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	4645.39 ± 0.18 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	4
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1437
Weighted residual factors for all reflections included in the refinement	0.1533
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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