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

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7114501.cif
180259	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/45.	7114501.cif
132206	2015-02-21	cif/7/11/ (antanas@koala.ibt.lt) Updating bibliography for CIFs 7114501, 7114502, 7114503.	7114501.cif
116818	2014-06-14	cif/ Adding structures of 7114501, 7114502, 7114503 via cif-deposit CGI script.	7114501.cif