Crystallography Open Database

Information card for entry 7133926

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Coordinates	7133926.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H33 N3 O4
Calculated formula	C45 H33 N3 O4
Title of publication	Construction of atropisomeric benzoxepinone-embedded styrenes <i>via</i> intramolecular [3+2] cycloaddition and catalytic kinetic resolution.
Authors of publication	Wang, Yue; Wei, Xingfu; Xue, Aiqi; Huang, Yue; Qu, Jingping; Wang, Baomin
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	88
Pages of publication	12864 - 12867
a	9.5254 ± 0.0009 Å
b	11.8656 ± 0.0011 Å
c	17.5066 ± 0.0016 Å
α	86.314 ± 0.002°
β	80.905 ± 0.002°
γ	81.884 ± 0.002°
Cell volume	1932.4 ± 0.3 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.1104
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.2227
Weighted residual factors for all reflections included in the refinement	0.2382
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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