Crystallography Open Database

Information card for entry 7133581

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Coordinates	7133581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H30 N2 O2
Calculated formula	C27 H30 N2 O2
Title of publication	Engaging vinylene carbonate in ruthenium-catalyzed regioselective C-4 methylenation and C-8 formylmethylation of isoquinolinones.
Authors of publication	Thalakottukara, Dolly David; Gandhi, Thirumanavelan
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	75
Pages of publication	10358 - 10361
a	10.0243 ± 0.0004 Å
b	12.5308 ± 0.0005 Å
c	18.4588 ± 0.0008 Å
α	90°
β	90.581 ± 0.001°
γ	90°
Cell volume	2318.54 ± 0.16 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0947
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.1808
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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