Crystallography Open Database

Information card for entry 4034015

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Structure parameters

Formula	C24 H18 N2 O4
Calculated formula	C24 H18 N2 O4
SMILES	O(c1ccccc1)c1c2c(c(C(=O)OC)ccc2NC(=O)c2ncccc2)ccc1
Title of publication	Iron-Catalyzed Regioselective Remote C(sp<sup>2</sup>)-H Carboxylation of Naphthyl and Quinoline Amides.
Authors of publication	Kumar, Sandeep; Pradhan, Sourav; Roy, Subhasish; De, Pinaki Bhusan; Punniyamurthy, Tharmalingam
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	16
Pages of publication	10481 - 10489
a	29.2218 ± 0.0009 Å
b	9.7598 ± 0.0004 Å
c	20.4945 ± 0.0008 Å
α	90°
β	91.601 ± 0.003°
γ	90°
Cell volume	5842.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1239
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1476
Weighted residual factors for all reflections included in the refinement	0.1901
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4034015.cif
250444	2020-04-07	cif/4 Fixing Z values and formulae	4034015.cif
222574	2019-11-04	cif/ Adding structures of 4034015 via cif-deposit CGI script.	4034015.cif