Crystallography Open Database

Information card for entry 7158043

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Coordinates	7158043.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H9 N O
Calculated formula	C8 H9.00025 N O
Title of publication	Palladium(II)-catalyzed aerobic oxidative O-H/C-H isocyanide insertion: facile access to pyrrolo[2,1-<i>c</i>][1,4]benzoxazine derivatives.
Authors of publication	Luo, Liangliang; Chen, Xiao-Pan; Li, Zhao-Feng; Zhou, Yuan; Xiao, You-Cai; Chen, Fen-Er
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	19
Pages of publication	4364 - 4368
a	22.5105 ± 0.0008 Å
b	6.8064 ± 0.0002 Å
c	20.6235 ± 0.0007 Å
α	90°
β	117.157 ± 0.001°
γ	90°
Cell volume	2811.5 ± 0.16 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0923
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1449
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
266161 (current)	2021-06-05	cif/ Updating files of 7158043 Original log message: Adding full bibliography for 7158043.cif.	7158043.cif
264680	2021-04-29	cif/ Adding structures of 7158043 via cif-deposit CGI script.	7158043.cif