Crystallography Open Database

Information card for entry 4032577

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Coordinates	4032577.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H31 N5 O4
Calculated formula	C33 H31 N5 O4
Title of publication	Asymmetric Synthesis of Amino-Bis-Pyrazolone Derivatives via an Organocatalytic Mannich Reaction.
Authors of publication	Chauhan, Pankaj; Mahajan, Suruchi; Kaya, Ugur; Peuronen, Anssi; Rissanen, Kari; Enders, Dieter
Journal of publication	The Journal of organic chemistry
Year of publication	2017
a	10.48005 ± 0.00013 Å
b	24.7093 ± 0.0003 Å
c	12.42655 ± 0.00018 Å
α	90°
β	112.802 ± 0.0016°
γ	90°
Cell volume	2966.42 ± 0.08 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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