Crystallography Open Database

Information card for entry 1555473

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Structure parameters

Formula	C21 H19 N O5
Calculated formula	C21 H19 N O5
SMILES	N(c1c2C#Cc3c(OCCCOc2ccc1)cccc3C(=O)OC)C(=O)C
Title of publication	Conformationally Locked Tolans, β-Sheet Structures, and Photophysical Properties.
Authors of publication	Hong, Jung-Ho; Atta, Ananta Kumar; Jung, Kwang-Bok; Kim, Seul-Bi; Heo, Jungseok; Cho, Dong-Gyu
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	24
Pages of publication	6222 - 6225
a	9.3725 ± 0.001 Å
b	21.712 ± 0.002 Å
c	9.3146 ± 0.001 Å
α	90°
β	106.094 ± 0.002°
γ	90°
Cell volume	1821.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1887
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1486
Weighted residual factors for all reflections included in the refinement	0.2009
Goodness-of-fit parameter for all reflections included in the refinement	0.965
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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