Crystallography Open Database

Information card for entry 7114501

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Structure parameters

Formula	C42 H58 N2 O8
Calculated formula	C42 H58 N2 O8
SMILES	C1CN(C(=O)OC(C)(C)C)/C(=C\c2ccc(cc2)CCCCCCN(C(=O)OC(C)(C)C)/C(=C\c2ccc(CCCC1)cc2)C(=O)OC)C(=O)OC
Title of publication	Synthesis and structural analysis of dehydrophenylalanine cyclophanes
Authors of publication	Gibson (née Thomas), Susan E.; Jones, Jerome O.; Kalindjian, S. Barret; Knight, Jamie D.; Steed, Jonathan W.; Tozer, Matthew J.
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	17
Pages of publication	1938
a	9.1007 ± 0.0007 Å
b	9.9502 ± 0.0007 Å
c	11.8468 ± 0.0008 Å
α	74.339 ± 0.005°
β	80.254 ± 0.004°
γ	81.103 ± 0.004°
Cell volume	1011.31 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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