Crystallography Open Database

Information card for entry 1545216

Preview

Coordinates	1545216.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H20 Cl N3 O4
Calculated formula	C25 H20 Cl N3 O4
SMILES	Clc1ccc(C(=O)Oc2n(nc(c2[C@H](c2ccccc2)CN(=O)=O)C)c2ccccc2)cc1
Title of publication	Organocatalytic Asymmetric Michael/Hemiketalization/Retro-aldol Reaction of α-Nitroketones with Unsaturated Pyrazolones: Synthesis of 3-Acyloxy Pyrazoles.
Authors of publication	Maity, Rajendra; Gharui, Chandan; Sil, Arun K.; Pan, Subhas Chandra
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	3
Pages of publication	662 - 665
a	9.2043 ± 0.0012 Å
b	19.51 ± 0.003 Å
c	12.5785 ± 0.0017 Å
α	90°
β	101.112 ± 0.013°
γ	90°
Cell volume	2216.4 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.087
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1727
Weighted residual factors for all reflections included in the refinement	0.1987
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
191308 (current)	2017-02-04	cif/ Adding structures of 1545216 via cif-deposit CGI script.	1545216.cif