Crystallography Open Database

Information card for entry 1518687

Preview

Coordinates	1518687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H70 N4 O16
Calculated formula	C63 H70 N4 O16
SMILES	n1c2Oc3c(OC)cc(cc3OC)C34CC5(c6cc(OC)c(c(OC)c6)Oc6nc(Oc7c(OC)cc(cc7OC)C78CC9(c%10cc(OC)c(Oc1cnc2)c(OC)c%10)CC(CC(C8)C9)C7)cnc6)CC(C4)CC(C3)C5.C(=O)(C)C.O.O.O
Title of publication	Adamantane-based oxacyclophanes containing pyrazines: synthesis, crystal structure, and self-assembly behavior.
Authors of publication	Tominaga, Masahide; Kunitomi, Nobuto; Katagiri, Kosuke; Itoh, Tsutomu
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	4
Pages of publication	786 - 789
a	11.12 ± 0.003 Å
b	14.029 ± 0.004 Å
c	20.02 ± 0.006 Å
α	108.726 ± 0.004°
β	98.537 ± 0.004°
γ	94.981 ± 0.004°
Cell volume	2894.8 ± 1.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1056
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1532
Weighted residual factors for all reflections included in the refinement	0.1783
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518687.cif
132983	2015-03-04	cif/ Updating files of 1518685, 1518686, 1518687 Original log message: Adding full bibliography for 1518685--1518687.cif.	1518687.cif
131292	2015-02-07	cif/ Adding structures of 1518685, 1518686, 1518687 via cif-deposit CGI script.	1518687.cif