Crystallography Open Database

Information card for entry 1552074

1552073 << 1552074 >> 1552075

Preview

Coordinates	1552074.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H35 N O6
Calculated formula	C36 H35 N O6
SMILES	O1[C@@]2(O)CCCC(=O)[C@@]32[C@H](CC(=O)[C@@H]3[C@@]2([C@@H]1C(=O)c1ccccc1)C(=O)N(c1ccccc21)Cc1ccccc1)CCC.O1[C@]2(O)CCCC(=O)[C@]32[C@@H](CC(=O)[C@H]3[C@]2([C@H]1C(=O)c1ccccc1)C(=O)N(c1ccccc21)Cc1ccccc1)CCC
Title of publication	Dynamic stereoselective annulation via aldol-oxa-cyclization cascade reaction to afford spirooxindole pyran polycycles
Authors of publication	Muhammad Sohail; Fujie Tanaka
Journal of publication	Communications Chemistry
Year of publication	2019
Journal volume	2
Pages of publication	73
a	23.2194 ± 0.0002 Å
b	13.3239 ± 0.00011 Å
c	20.5843 ± 0.0002 Å
α	90°
β	111.85 ± 0.0012°
γ	90°
Cell volume	5910.73 ± 0.1 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.116
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
216892 (current)	2019-07-09	cif/ Adding structures of 1552074 via cif-deposit CGI script.	1552074.cif