Crystallography Open Database

Information card for entry 2022407

2022406 << 2022407 >> 2022408

Preview

Coordinates	2022407.cif
Structure factors	2022407.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(1'<i>SR</i>,2'<i>SR</i>,3<i>RS</i>,8a'<i>RS</i>)-2'-Benzoyl-5-fluoro-2-oxo-1',5',6',7',8',8a'-hexahydro-2'<i>H</i>-spiro[indoline-3,3'-indolizine]-1'-carboxylic acid
Formula	C23 H21 F N2 O4
Calculated formula	C23 H21 F N2 O4
SMILES	N1C(=O)[C@]2(c3cc(F)ccc13)[C@H]([C@@H]([C@@H]1N2CCCC1)C(=O)O)C(=O)c1ccccc1.N1C(=O)[C@@]2(c3cc(F)ccc13)[C@@H]([C@H]([C@H]1N2CCCC1)C(=O)O)C(=O)c1ccccc1
Title of publication	Synthesis and spectroscopic and structural characterization of spiro[indoline-3,3′-indolizine]s formed by 1,3-dipolar cycloadditions between isatins, pipecolic acid and an electron-deficient alkene
Authors of publication	Romo, Pablo E.; Quiroga, Jairo; Cobo, Justo; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section C Structural Chemistry
Year of publication	2021
Journal volume	77
Journal issue	9
a	8.144 ± 0.0005 Å
b	8.4565 ± 0.0005 Å
c	14.9945 ± 0.0008 Å
α	87.549 ± 0.002°
β	79.926 ± 0.002°
γ	68.467 ± 0.002°
Cell volume	945.52 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
267986 (current)	2021-08-07	cif/ hkl/ Adding structures of 2022407, 2022408, 2022409, 2022410, 2022411 via cif-deposit CGI script.	2022407.cif 2022407.hkl