Crystallography Open Database

Information card for entry 7133927

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Coordinates	7133927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H30 N2 O4
Calculated formula	C39 H30 N2 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	13.0367 ± 0.0014 Å
b	15.1484 ± 0.0018 Å
c	17.888 ± 0.002 Å
α	90°
β	96.818 ± 0.003°
γ	90°
Cell volume	3507.6 ± 0.7 Å³
Cell temperature	263 K
Ambient diffraction temperature	263 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0919
Residual factor for significantly intense reflections	0.0748
Weighted residual factors for significantly intense reflections	0.2397
Weighted residual factors for all reflections included in the refinement	0.2512
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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