Crystallography Open Database

Information card for entry 1542364

Preview

Coordinates	1542364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H33 N O8 S
Calculated formula	C33 H33 N O8 S
SMILES	c1ccc(C2[C@@H](C)[C@H](C(=O)OCC)[C@]3(c4ccccc4N(C3=O)C(=O)OC(C)(C)C)[C@@]3(c4ccccc4C(=O)C=23)O)s1.O.c1ccc(C2[C@H](C)[C@@H](C(=O)OCC)[C@@]3(c4ccccc4N(C3=O)C(=O)OC(C)(C)C)[C@]3(c4ccccc4C(=O)C=23)O)s1.O
Title of publication	Organocatalytic Enantioselective Synthesis of Tetrahydrofluoren-9-ones via Vinylogous Michael Addition/Henry Reaction Cascade of 1,3-Indandione-Derived Pronucleophiles.
Authors of publication	Möhlmann, Lennart; Chang, Geng-Hua; Madhusudhan Reddy, G.; Lee, Chia-Jui; Lin, Wenwei
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	4
Pages of publication	688 - 691
a	9.1909 ± 0.001 Å
b	11.4084 ± 0.001 Å
c	14.6334 ± 0.0012 Å
α	86.77 ± 0.003°
β	83.447 ± 0.003°
γ	87.553 ± 0.003°
Cell volume	1520.9 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1156
Residual factor for significantly intense reflections	0.0715
Weighted residual factors for significantly intense reflections	0.1739
Weighted residual factors for all reflections included in the refinement	0.1991
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	No

Version history

Revision	Date	Message	Files
177439 (current)	2016-03-04	cif/ Updating files of 1542362, 1542363, 1542364 Original log message: Adding full bibliography for 1542362--1542364.cif.	1542364.cif
175679	2016-02-04	cif/ Adding structures of 1542364 via cif-deposit CGI script.	1542364.cif