Crystallography Open Database

Information card for entry 2311965

2311964 << 2311965 >> 2311966

Preview

Coordinates	2311965.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(1'<i>RS</i>,2'<i>RS</i>,3<i>SR</i>,7a'<i>SR</i>)-2'-Benzoyl-1-hexyl-2-oxo-\ 1',2',5',6',7',7a'-hexahydrospiro[indoline-3,3'-pyrrolizine]-1'-carboxylic acid
Formula	C28 H32 N2 O4
Calculated formula	C28 H32 N2 O4
SMILES	N1(C(=O)[C@@]2(c3ccccc13)[C@@H]([C@H]([C@H]1N2CCC1)C(=O)O)C(=O)c1ccccc1)CCCCCC.N1(C(=O)[C@]2(c3ccccc13)[C@H]([C@@H]([C@@H]1N2CCC1)C(=O)O)C(=O)c1ccccc1)CCCCCC
Title of publication	Synthesis of spiro[indoline-3,3'-pyrrolizines] by 1,3-dipolar reactions between isatins, L-proline and electron-deficient alkenes.
Authors of publication	Quiroga, Jairo; Romo, Pablo; Cobo, Justo; Glidewell, Christopher
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1109 - 1115
a	19.9182 ± 0.0009 Å
b	19.9182 ± 0.0009 Å
c	19.9182 ± 0.0009 Å
α	116.98 ± 0.002°
β	116.98 ± 0.002°
γ	116.98 ± 0.002°
Cell volume	3496.4 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :R
Hall space group symbol	-P 3*
Residual factor for all reflections	0.0909
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
246189 (current)	2019-12-26	cif/ Adding structures of 2311965, 2311966 via cif-deposit CGI script.	2311965.cif