Crystallography Open Database

Information card for entry 1555330

Preview

Coordinates	1555330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 F3 N2
Calculated formula	C21 H15 F3 N2
SMILES	c12cc(ccc1CC(c1cccn1C2)c1ccc(cc1)C#N)C(F)(F)F
Title of publication	Benzoic Acid Catalyzed Annulations of α-Amino Acids and Aromatic Aldehydes Containing an ortho-Michael Acceptor: Access to 2,5-Dihydro-1H-benzo[c]azepines and 10,11-Dihydro-5H-benzo[e]pyrrolo[1,2-a]azepines.
Authors of publication	Tang, Mi; Tong, Lingfeng; Ju, Lei; Zhai, Wanwan; Hu, Yang; Yu, Xinhong
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	21
Pages of publication	5180 - 5183
a	19.794 ± 0.004 Å
b	11.828 ± 0.002 Å
c	7.3236 ± 0.0015 Å
α	90°
β	91.476 ± 0.005°
γ	90°
Cell volume	1714.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1182
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.1647
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238494 (current)	2019-11-24	cif/ Adding structures of 1555330 via cif-deposit CGI script.	1555330.cif