Crystallography Open Database

Information card for entry 7063180

Preview

Coordinates	7063180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H29 F N4 O3
Calculated formula	C36 H29 F N4 O2
SMILES	c1ccc(cc1)n1cc([C@H]2[C@@H]([C@]3(c4c(cccc4)NC3=O)N3[C@@H]2CCC3)C(=O)c2ccc(cc2)F)c(c2ccccc2)n1.c1ccc(cc1)n1cc([C@@H]2[C@H]([C@@]3(c4c(cccc4)NC3=O)N3[C@H]2CCC3)C(=O)c2ccc(cc2)F)c(c2ccccc2)n1
Title of publication	Ultrasound-assisted ionic liquid-mediated green method for synthesis of 1,3-diphenylpyrazole-based spirooxindolopyrrolizidines, their anti-tubercular activity, molecular docking study and ADME predictions
Authors of publication	Baddepuri, Sravanthi; Gamidi, Rama Krishna; Kumari, Jyothi; Sriram, Dharmarajan; Basavoju, Srinivas
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	22
Pages of publication	9970 - 9980
a	11.1333 ± 0.001 Å
b	11.4934 ± 0.001 Å
c	22.104 ± 0.002 Å
α	90°
β	91.27 ± 0.004°
γ	90°
Cell volume	2827.7 ± 0.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
293193 (current)	2024-07-05	cif/ Updating files of 7063180 Original log message: Adding full bibliography for 7063180.cif.	7063180.cif
291342	2024-04-24	cif/ Adding structures of 7063180 via cif-deposit CGI script.	7063180.cif