Crystallography Open Database

Information card for entry 1543157

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Structure parameters

Formula	C22 H28 N4 O4
Calculated formula	C22 H28 N4 O4
SMILES	O(C(=O)C(c1c(c(c(N(C)C)[nH]1)C#N)c1ccc(N(C)C)cc1)C(=O)OCC)CC
Title of publication	A Three-Step Synthesis of Tetrasubstituted NH-Pyrroles.
Authors of publication	Reekie, Tristan A.; Donckele, Etienne J.; Manenti, Giorgio; Püntener, Salome; Trapp, Nils; Diederich, François
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	9
Pages of publication	2252 - 2255
a	15.0264 ± 0.0017 Å
b	19.058 ± 0.002 Å
c	15.9395 ± 0.0019 Å
α	90°
β	112.057 ± 0.003°
γ	90°
Cell volume	4230.6 ± 0.8 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0762
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation probe	x-ray
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543157.cif
184991	2016-08-05	cif/ Updating files of 1543156, 1543157, 1543158, 1543159 Original log message: Adding full bibliography for 1543156--1543159.cif.	1543157.cif
182280	2016-04-28	cif/ Adding structures of 1543157 via cif-deposit CGI script.	1543157.cif