Crystallography Open Database

Information card for entry 1518685

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Structure parameters

Formula	C52 H48 N4 O4
Calculated formula	C52 H48 N4 O4
SMILES	n1c2Oc3ccc(C45CC6(CC(C4)CC(C6)C5)c4ccc(Oc5nc(Oc6ccc(C78CC9(CC(C7)CC(C9)C8)c7ccc(Oc1cnc2)cc7)cc6)cnc5)cc4)cc3
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	18.809 ± 0.01 Å
b	10.08 ± 0.005 Å
c	20.725 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	3929 ± 4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518685.cif
176729	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.	1518685.cif
132983	2015-03-04	cif/ Updating files of 1518685, 1518686, 1518687 Original log message: Adding full bibliography for 1518685--1518687.cif.	1518685.cif
131292	2015-02-07	cif/ Adding structures of 1518685, 1518686, 1518687 via cif-deposit CGI script.	1518685.cif