Crystallography Open Database

Information card for entry 7134226

Preview

Coordinates	7134226.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C1.697 H1.515 N0.061 O0.242
Calculated formula	C1.69697 H1.51515 N0.0606061 O0.242424
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	9.838 ± 0.004 Å
b	11.101 ± 0.004 Å
c	11.425 ± 0.004 Å
α	97.664 ± 0.005°
β	97.936 ± 0.005°
γ	110.262 ± 0.004°
Cell volume	1137.1 ± 0.7 Å³
Cell temperature	293.15 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0928
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1383
Weighted residual factors for all reflections included in the refinement	0.1543
Goodness-of-fit parameter for all reflections included in the refinement	1.0833
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298067 (current)	2025-03-04	cif/ Updating files of 7134221, 7134222, 7134223, 7134224, 7134225, 7134226 Original log message: Adding full bibliography for 7134221--7134226.cif.	7134226.cif
297576	2025-02-04	cif/ Adding structures of 7134221, 7134222, 7134223, 7134224, 7134225, 7134226 via cif-deposit CGI script.	7134226.cif