Crystallography Open Database

Information card for entry 7247353

Preview

Coordinates	7247353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H28 N2 O
Calculated formula	C33 H28 N2 O
SMILES	o1c2N(C(Cc3c(c2c(c1c1ccccc1)C#N)cccc3)c1cc2ccccc2cc1)C(C)(C)C
Title of publication	Photocatalyst- and transition-metal-free syntheses of furan-fused dihydroazepines by visible light
Authors of publication	Gore, Babasaheb Sopan; Kuo, Chiao-Ying; Wang, Jeh-Jeng
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	20
Pages of publication	8074 - 8081
a	16.0365 ± 0.0003 Å
b	8.141 ± 0.0002 Å
c	19.083 ± 0.0005 Å
α	90°
β	93.993 ± 0.002°
γ	90°
Cell volume	2485.3 ± 0.1 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0438
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
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
287355 (current)	2023-11-06	cif/ Updating files of 7247352, 7247353, 7247354, 7247355, 7247356, 7247357, 7247358, 7247359 Original log message: Adding full bibliography for 7247352--7247359.cif.	7247353.cif
286279	2023-09-09	cif/ Adding structures of 7247352, 7247353, 7247354, 7247355, 7247356, 7247357, 7247358, 7247359 via cif-deposit CGI script.	7247353.cif