Crystallography Open Database

Information card for entry 1542363

Preview

Coordinates	1542363.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H20 Br N O4
Calculated formula	C26 H20 Br N O4
SMILES	c1(ccccc1[C@@H]1[C@H]([C@@]2(c3ccccc3C(=O)C2=C(c2ccccc2)[C@H]1C)O)N(=O)=O)Br
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	10.763 ± 0.006 Å
b	20.038 ± 0.011 Å
c	11.832 ± 0.007 Å
α	90°
β	117.008 ± 0.015°
γ	90°
Cell volume	2274 ± 2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.2085
Residual factor for significantly intense reflections	0.101
Weighted residual factors for significantly intense reflections	0.1854
Weighted residual factors for all reflections included in the refinement	0.2293
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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.	1542363.cif
175678	2016-02-04	cif/ Adding structures of 1542363 via cif-deposit CGI script.	1542363.cif