Crystallography Open Database

Information card for entry 4035463

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Structure parameters

Formula	C17 H20 O4
Calculated formula	C17 H20 O4
SMILES	O(c1c(cc(OC)cc1)Cc1c(OC)ccc(OC)c1)C
Title of publication	Step-Growth Cyclo-Oligomerization for the Preparation of Di- and Tetrafunctionalized Pillar[5]arenes.
Authors of publication	Mao, Weipeng; Zhan, Shuaijun; Zhu, Bowei; Ma, Da
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	7
Pages of publication	4147 - 4152
a	12.456 ± 0.003 Å
b	7.819 ± 0.0019 Å
c	16.034 ± 0.004 Å
α	90°
β	97.129 ± 0.004°
γ	90°
Cell volume	1549.5 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0684
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.1648
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4035463.cif
226918	2019-11-11	cif/ Adding structures of 4035463 via cif-deposit CGI script.	4035463.cif