Crystallography Open Database

Information card for entry 1549926

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Structure parameters

Formula	C24 H31 N3 O5
Calculated formula	C24 H31 N3 O5
SMILES	O=C1N(C)C(=O)C(C(=O)N1C)=C/C(O)=C/C=C/N(C)CCc1ccccc1.O1CCCC1
Title of publication	Structure-function relationships of donor-acceptor Stenhouse adduct photochromic switches.
Authors of publication	Mallo, Neil; Foley, Eric D.; Iranmanesh, Hasti; Kennedy, Aaron D. W.; Luis, Ena T.; Ho, Junming; Harper, Jason B.; Beves, Jonathon E.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	43
Pages of publication	8242 - 8252
a	11.8801 ± 0.0013 Å
b	9.9317 ± 0.0011 Å
c	20.246 ± 0.002 Å
α	90°
β	104.31 ± 0.004°
γ	90°
Cell volume	2314.7 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.1396
Residual factor for significantly intense reflections	0.0764
Weighted residual factors for significantly intense reflections	0.1998
Weighted residual factors for all reflections included in the refinement	0.246
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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