Crystallography Open Database

Information card for entry 1555015

Preview

Coordinates	1555015.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 O3
Calculated formula	C15 H16 O3
SMILES	Oc1c(cc(cc1COCC#C)C)COCC#C
Title of publication	Dual-directional alkyne-terminated macrocycles: Enroute to non-aggregating molecular platforms
Authors of publication	Husain, Ali; Ganesan, Asaithampi; Ghazal, Basma; Durmuş, Mahmut; Zhang, Xian-Fu; Makhseed, Saad
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	18
Pages of publication	3192
a	4.6619 ± 0.0004 Å
b	23.4349 ± 0.0019 Å
c	12.2946 ± 0.0013 Å
α	90°
β	97.466 ± 0.006°
γ	90°
Cell volume	1331.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0936
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1434
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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