Crystallography Open Database

Information card for entry 1546096

Preview

Coordinates	1546096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 N O4
Calculated formula	C21 H19 N O4
SMILES	O1C[C@]2(N(=O)=O)[C@@H](C(=C[C@@H]([C@H]2c2ccccc12)C)C=O)c1ccccc1
Title of publication	Asymmetric Synthesis of Functionalized Tricyclic Chromanes via an Organocatalytic Triple Domino Reaction.
Authors of publication	Kumar, Mukesh; Chauhan, Pankaj; Valkonen, Arto; Rissanen, Kari; Enders, Dieter
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	11
Pages of publication	3025 - 3028
a	8.3201 ± 0.0002 Å
b	7.3604 ± 0.0002 Å
c	14.5839 ± 0.0003 Å
α	90°
β	105.938 ± 0.002°
γ	90°
Cell volume	858.78 ± 0.04 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0327
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
197504 (current)	2017-06-05	cif/ Updating files of 1546096 Original log message: Adding full bibliography for 1546096.cif.	1546096.cif
196909	2017-05-24	cif/ Adding structures of 1546096 via cif-deposit CGI script.	1546096.cif