Crystallography Open Database

Information card for entry 1545329

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Structure parameters

Formula	C16 H13 Cl N2 O2
Calculated formula	C16 H13 Cl N2 O2
SMILES	Clc1ccc(N(C)CN2C(=O)c3c(C2=O)cccc3)cc1
Title of publication	N-Mannich Bases of Aromatic Heterocyclic Amides: Synthesis via Copper-Catalyzed Aerobic Cross-Dehydrogenative Coupling under Ambient Conditions
Authors of publication	Singh, Shailendra K.; Chandna, Nisha; Jain, Nidhi
Journal of publication	Organic Letters
Year of publication	2017
a	7.7605 ± 0.0012 Å
b	19.327 ± 0.003 Å
c	9.6643 ± 0.0016 Å
α	90°
β	101.584 ± 0.003°
γ	90°
Cell volume	1420 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0546
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1545329.cif
192674	2017-03-02	cif/ Adding structures of 1545329 via cif-deposit CGI script.	1545329.cif