Crystallography Open Database

Information card for entry 4032054

4032053 << 4032054 >> 4032055

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Coordinates	4032054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H32 Br2 N2 O2
Calculated formula	C36 H32 Br2 N2 O2
Title of publication	Iron-Mediated Annulation between Methylene Ketones and Diethanolamines: A Sustainable and Scalable Procedure toward N-(2-Hydroxyethyl) Pyrroles.
Authors of publication	Hu, Weiming; Yu, Jin-Tao; Ye, Dengman; Zhou, Zhou; Sun, Song; Cheng, Jiang
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	19
Pages of publication	9389 - 9395
a	9.022 ± 0.004 Å
b	11.781 ± 0.006 Å
c	15.387 ± 0.008 Å
α	98.559 ± 0.013°
β	101.929 ± 0.013°
γ	90.335 ± 0.012°
Cell volume	1581.2 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1474
Residual factor for significantly intense reflections	0.0921
Weighted residual factors for significantly intense reflections	0.2435
Weighted residual factors for all reflections included in the refinement	0.2918
Goodness-of-fit parameter for all reflections included in the refinement	0.948
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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