Crystallography Open Database

Information card for entry 1553511

Preview

Coordinates	1553511.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(3R,4S,4aR,8aS,11R,12S,12aR,16aS)-4,12-di-tert-butoxydodecahydro-3,5:11,13- dimethanodipyrano[4,3-b:4',3'-h][1,7]diazacyclododecine-8,16(3H,11H)-dione
Formula	C26 H42 N2 O6
Calculated formula	C26 H42 N2 O6
SMILES	N12[C@H]3[C@@H](OC(C)(C)C)[C@H](OC[C@H]3C(=O)CCN3[C@H]4[C@@H](OC(C)(C)C)[C@H](OC[C@H]4C(=O)CC2)C3)C1
Title of publication	Configuration-guided reactions: the case of highly decorated spiro[cyclopropane-1,2′(3′H)-pyrrolo[1,2-b]isoxazole] derivatives en route to polyhydroxyindolizidines
Authors of publication	Cordero, F. M.; Vurchio, C.; Faggi, C.; Brandi, A.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	12
Pages of publication	1651
a	7.252 ± 0.001 Å
b	25.57 ± 0.001 Å
c	14.465 ± 0.001 Å
α	90°
β	100.17 ± 0.002°
γ	90°
Cell volume	2640.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0632
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275856 (current)	2022-06-07	cif/1: Fixing Z values and formulae	1553511.cif
235079	2019-11-23	cif/ Adding structures of 1553507, 1553508, 1553509, 1553510, 1553511 via cif-deposit CGI script.	1553511.cif