Crystallography Open Database

Information card for entry 7247359

Preview

Coordinates	7247359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H26 N2 O
Calculated formula	C29 H26 N2 O
SMILES	o1c(c(C#N)c2c1N(C(Cc1c2cccc1)c1ccccc1)C(C)(C)C)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	24.6112 ± 0.0004 Å
b	10.2554 ± 0.0002 Å
c	36.0411 ± 0.0005 Å
α	90°
β	99.385 ± 0.002°
γ	90°
Cell volume	8974.9 ± 0.3 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	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1766
Weighted residual factors for all reflections included in the refinement	0.1844
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
296876 (current)	2024-12-16	cif/7: Fixing Z values and formulae	7247359.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.	7247359.cif
286279	2023-09-09	cif/ Adding structures of 7247352, 7247353, 7247354, 7247355, 7247356, 7247357, 7247358, 7247359 via cif-deposit CGI script.	7247359.cif