Crystallography Open Database

Information card for entry 1558872

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Structure parameters

Formula	C23 H24 Cl N3 O6
Calculated formula	C23 H24 Cl N3 O6
SMILES	Clc1ccc([C@@]23OC(=O)[C@@H](Nc4cc(N(=O)=O)ccc4)[C@H]3CCN2C(=O)OC(C)(C)C)cc1
Title of publication	Multicomponent and multicatalytic asymmetric synthesis of furo[2,3-b]pyrrole derivatives: further insights into the mode of action of chiral phosphoric acid catalysts
Authors of publication	Cala, Lara; Villar, Pedro; de Lera, Ángel R.; Fañanás, Francisco J.; Álvarez, Rosana; Rodríguez, Félix
Journal of publication	Chemical Science
Year of publication	2020
a	8.4648 ± 0.0001 Å
b	15.9282 ± 0.0002 Å
c	16.6678 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2247.3 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0271
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0678
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558872.cif
255462	2020-08-20	cif/ Adding structures of 1558872 via cif-deposit CGI script.	1558872.cif