Crystallography Open Database

Information card for entry 7247354

Preview

Coordinates	7247354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H26 N2 O2
Calculated formula	C29 H26 N2 O2
SMILES	O=C(C(=C\1C(=O)N(C(Cc2ccccc12)c1ccccc1)C(C)(C)C)\C#N)c1ccccc1
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	18.5654 ± 0.0004 Å
b	11.0141 ± 0.0002 Å
c	23.246 ± 0.0005 Å
α	90°
β	104.797 ± 0.002°
γ	90°
Cell volume	4595.73 ± 0.17 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7247354.cif
287355	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.	7247354.cif
286279	2023-09-09	cif/ Adding structures of 7247352, 7247353, 7247354, 7247355, 7247356, 7247357, 7247358, 7247359 via cif-deposit CGI script.	7247354.cif