Crystallography Open Database

Information card for entry 1559711

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Structure parameters

Formula	C17 H17 I O
Calculated formula	C17 H17 I O
SMILES	c1(I)c(OC)cc2cc1CCc1cc(CC2)ccc1
Title of publication	Crystal Structure of <i>rac</i>-4-Iodo-5-methoxy[2.2]metacylophane; A Rare Example of a Halogenated Metacyclophane with Planar Chirality
Authors of publication	BLANGETTI, Marco; O’SHEA, Donal F.
Journal of publication	X-ray Structure Analysis Online
Year of publication	2020
Journal volume	36
Journal issue	0
Pages of publication	45 - 46
a	13.569 ± 0.0002 Å
b	14.2212 ± 0.0002 Å
c	7.5004 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1447.33 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.029
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559711.cif
259631	2020-12-06	cif/ Adding structures of 1559711 via cif-deposit CGI script.	1559711.cif