Crystallography Open Database

Information card for entry 1552964

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Coordinates	1552964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 O3
Calculated formula	C21 H20 O3
Title of publication	Sequential carboxylation/intramolecular cyclization reaction of o-alkynyl acetophenone with CO2
Authors of publication	Zhang, Wen-Zhen; Shi, Ling-Long; Liu, Chuang; Yang, Xu-Tong; Wang, Yan-Bo; Luo, Yi; Lu, Xiao-Bing
Journal of publication	Organic Chemistry Frontiers
Year of publication	2014
Journal volume	1
Journal issue	3
Pages of publication	275
a	11.2047 ± 0.0016 Å
b	12.2098 ± 0.0018 Å
c	13.3534 ± 0.0017 Å
α	97.661 ± 0.01°
β	96.853 ± 0.008°
γ	99.139 ± 0.009°
Cell volume	1769 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0874
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.2013
Weighted residual factors for all reflections included in the refinement	0.217
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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