Crystallography Open Database

Information card for entry 7158455

Preview

Coordinates	7158455.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-Methoxy-2,3-bis(4-methoxyphenyl)benzo[de]chromene
Formula	C27 H22 O4
Calculated formula	C27 H22 O4
SMILES	O1c2c3c(C(=C1c1ccc(OC)cc1)c1ccc(OC)cc1)ccc(OC)c3ccc2
Title of publication	Oxidative [4 + 2] annulation of 1-naphthols with alkynes accelerated by an electron-deficient rhodium(III) catalysts.
Authors of publication	Araujo Dias, Antônio Junio; Takahashi, Hiroto; Nogami, Juntaro; Nagashima, Yuki; Tanaka, Ken
Journal of publication	Organic & biomolecular chemistry
Year of publication	2022
Journal volume	20
Journal issue	5
Pages of publication	1008 - 1012
a	9.6823 ± 0.0004 Å
b	10.4434 ± 0.0004 Å
c	11.6367 ± 0.0005 Å
α	82.076 ± 0.004°
β	78.416 ± 0.004°
γ	65.109 ± 0.004°
Cell volume	1043.73 ± 0.08 Å³
Cell temperature	210 K
Ambient diffraction temperature	210 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.1404
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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	7158455.cif
272754	2022-02-04	cif/ Updating files of 7158455 Original log message: Adding full bibliography for 7158455.cif.	7158455.cif
271555	2021-12-21	cif/ Adding structures of 7158455 via cif-deposit CGI script.	7158455.cif