Crystallography Open Database

Information card for entry 4033410

Preview

Coordinates	4033410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H31 Br O3
Calculated formula	C30 H31 Br O3
SMILES	Brc1ccc2OC=C(C(c2c1)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(=O)c1ccccc1
Title of publication	[4 + 2] Cyclization of para-Quinone Methide Derivatives with Alkynes.
Authors of publication	Mei, Guang-Jian; Xu, Shao-Li; Zheng, Wen-Qin; Bian, Chen-Yu; Shi, Feng
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	3
Pages of publication	1414 - 1421
a	16.1179 ± 0.0013 Å
b	17.738 ± 0.0014 Å
c	9.6044 ± 0.0007 Å
α	90°
β	105.471 ± 0.001°
γ	90°
Cell volume	2646.4 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.0504
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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