Crystallography Open Database

Information card for entry 1545233

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Structure parameters

Formula	C26 H41 N3 O2
Calculated formula	C26 H41 N3 O2
SMILES	O(Cc1c(c(n(c1C(=O)NC(C)(C)C)C(C)(C)C)NC(C)(C)C)c1ccccc1)CC
Title of publication	Palladium-Catalyzed Three-Component Reaction of Propargyl Carbonates, Isocyanides, and Alcohols or Water: Switchable Synthesis of Pyrroles and Its Bicyclic Analogues.
Authors of publication	Qiu, Guanyinsheng; Wang, Qian; Zhu, Jieping
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	1
Pages of publication	270 - 273
a	10.867 ± 0.002 Å
b	13.296 ± 0.003 Å
c	17.981 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2598 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1092
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.157
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.	1545233.cif
191325	2017-02-04	cif/ Adding structures of 1545233 via cif-deposit CGI script.	1545233.cif