Crystallography Open Database

Information card for entry 7245984

Preview

Coordinates	7245984.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 Cl N4 O5
Calculated formula	C27 H27 Cl N4 O5
SMILES	Clc1cc(c(O)cc1)C(=O)C1=CC(=C(N)N2[C@@H]1C1=C(Nc3c2cccc3)CC(C)(CC1=O)C)C(=O)N.O
Title of publication	An expedient metal-free cascade route to chromonyl diene scaffolds: thermodynamic vs. kinetic control
Authors of publication	Alizadeh, Abdolali; Bagherinejad, Akram; Kayanian, Jasmine; Vianello, Robert
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	54
Pages of publication	34946 - 34950
a	9.7052 ± 0.0019 Å
b	13.015 ± 0.003 Å
c	19.712 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2489.9 ± 0.9 Å³
Cell temperature	293.15 K
Ambient diffraction temperature	293.15 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	0.0524
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1247
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation probe	x-ray
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
279801 (current)	2022-12-08	cif/ Adding structures of 7245984 via cif-deposit CGI script.	7245984.cif