Crystallography Open Database

Information card for entry 7122045

7122044 << 7122045 >> 7122046

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Structure parameters

Formula	C32 H27 N O4
Calculated formula	C32 H27 N O4
Title of publication	Metal-free naphthannulation reactions of yne-allenone esters for accessing polycyclic aromatic hydrocarbons.
Authors of publication	Sha, Hong-Kai; Xu, Ting; Liu, Feng; Tang, Bu-Zheng; Hao, Wen-Juan; Tu, Shu-Jiang; Jiang, Bo
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	74
Pages of publication	10415 - 10418
a	11.6289 ± 0.0009 Å
b	10.409 ± 0.0008 Å
c	22.0032 ± 0.0019 Å
α	90°
β	101.519 ± 0.002°
γ	90°
Cell volume	2609.7 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1392
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1672
Weighted residual factors for all reflections included in the refinement	0.1914
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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