Crystallography Open Database

Information card for entry 4031993

4031992 << 4031993 >> 4031994

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Coordinates	4031993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H21 N O2
Calculated formula	C30 H21 N O2
SMILES	[nH]1c(c(c(c1c1ccccc1)C(=O)c1ccccc1)c1ccccc1)C(=O)c1ccccc1
Title of publication	A Photoinduced Cobalt-Catalyzed Synthesis of Pyrroles through in Situ-Generated Acylazirines.
Authors of publication	Pusch, Stefan; Kowalczyk, Danuta; Opatz, Till
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	10
Pages of publication	4170 - 4178
a	29.279 ± 0.002 Å
b	9.9611 ± 0.0005 Å
c	15.2419 ± 0.0012 Å
α	90°
β	96.311 ± 0.006°
γ	90°
Cell volume	4418.4 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0886
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	0.936
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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