Crystallography Open Database

Information card for entry 7238066

Preview

Coordinates	7238066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H25 N O3
Calculated formula	C26 H25 N O3
SMILES	O=C(OCCN(Cc1ccccc1)Cc1ccccc1)/C=C/C(=O)c1ccccc1
Title of publication	[2+2]Photocycloaddition of 2-(dibenzylamino)ethyl 3-benzoylacrylate in a crystalline state: weak intermolecular interactions as important factors determining efficiency of the solid-state photoreaction
Authors of publication	Tadashi Hasegawa; Kaori Ikeda; Yuko Yamazaki
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	2001
Pages of publication	3025 - 3028
a	9.556 ± 0.002 Å
b	14.124 ± 0.008 Å
c	8.881 ± 0.001 Å
α	90.3 ± 0.04°
β	108°
γ	105°
Cell volume	1096.4 ± 0.7 Å³
Cell temperature	293.1 K
Ambient diffraction temperature	293.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.033
Goodness-of-fit parameter for all reflections included in the refinement	3.378
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
295880 (current)	2024-11-12	Corrected misspelt versions of the _atom_sites_solution_hydrogens, _atom_sites_solution_primary and _atom_sites_solution_secodnary data names in entries 7115189, 7203862, 7203877, 7203912, 7203913, 7204243, 7204290, 7204292, 7238066, 7238067, 7238072, 7238073, 7238074.	7238066.cif
288263	2023-12-12	cif/7/23/80/ Changed data name '__refine_ls_r_factor_gt' to '_refine_ls_r_factor_gt' in entry 7238066.	7238066.cif
243816	2019-11-28	cif/ Adding structures of 7238066, 7238067 via cif-deposit CGI script.	7238066.cif