Crystallography Open Database

Information card for entry 2022411

2022410 << 2022411 >> 2022412

Preview

Coordinates	2022411.cif
Structure factors	2022411.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-1-hexyl-2-oxo-1',5',6',7',8',8a'-hexahydro-2'<i>H</i>-spiro[indoline-3,3'-indolizine]-1'-carboxylic acid
Formula	C29 H34 N2 O4
Calculated formula	C29 H34 N2 O4
SMILES	N1(C(=O)[C@]2(c3ccccc13)[C@H]([C@@H]([C@@H]1N2CCCC1)C(=O)O)C(=O)c1ccccc1)CCCCCC.N1(C(=O)[C@@]2(c3ccccc13)[C@@H]([C@H]([C@H]1N2CCCC1)C(=O)O)C(=O)c1ccccc1)CCCCCC
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	11.0442 ± 0.0004 Å
b	17.4707 ± 0.0006 Å
c	13.0081 ± 0.0004 Å
α	90°
β	90.215 ± 0.001°
γ	90°
Cell volume	2509.89 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0584
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	2022411.cif 2022411.hkl