Crystallography Open Database

Information card for entry 7133364

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Coordinates	7133364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19 N O3
Calculated formula	C25 H19 N O3
Title of publication	Pd-Catalyzed cascade Heck cyclization/carbonylation of indoles with aryl formates: enantioselective construction of indolo[2,1-<i>a</i>]isoquinolines.
Authors of publication	Chi, Dongmei; Qi, Hongbo; Wang, Leming; Chen, Shufeng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	65
Pages of publication	8613 - 8616
a	11.828 ± 0.0009 Å
b	14.9837 ± 0.0009 Å
c	11.0984 ± 0.0009 Å
α	90°
β	106.25 ± 0.008°
γ	90°
Cell volume	1888.4 ± 0.3 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0463
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
294446 (current)	2024-09-06	cif/ Updating files of 7133364 Original log message: Adding full bibliography for 7133364.cif.	7133364.cif
293458	2024-07-19	cif/ Adding structures of 7133364 via cif-deposit CGI script.	7133364.cif