Crystallography Open Database

Information card for entry 4036220

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Structure parameters

Formula	C39 H40 Cl2 N4 O7
Calculated formula	C39 H40 Cl2 N4 O7
SMILES	Clc1c(c2n(nc(c2)C(=O)OCC)c2ccccc2c2c(n3nc(cc3c3c(Cl)cccc3)C(=O)OCC)cccc2)cccc1.OC.OC.OC
Title of publication	Palladium-Catalyzed Chelation-Assisted Regioselective Oxidative Dehydrogenative Homocoupling/Ortho-Hydroxylation in N-Phenylpyrazoles.
Authors of publication	Batchu, Harikrishna; Bhattacharyya, Soumya; Kant, Ruchir; Batra, Sanjay
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	15
Pages of publication	7360 - 7374
a	17.736 ± 0.008 Å
b	11.698 ± 0.005 Å
c	18.495 ± 0.008 Å
α	90°
β	93.596 ± 0.007°
γ	90°
Cell volume	3830 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1163
Residual factor for significantly intense reflections	0.1008
Weighted residual factors for significantly intense reflections	0.2417
Weighted residual factors for all reflections included in the refinement	0.2536
Goodness-of-fit parameter for all reflections included in the refinement	1.164
Diffraction radiation wavelength	0.71075 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.	4036220.cif
234407	2019-11-23	cif/ Adding structures of 4036218, 4036219, 4036220 via cif-deposit CGI script.	4036220.cif