Crystallography Open Database

Information card for entry 7239004

Preview

Coordinates	7239004.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	macrocycle
Chemical name	(4E,16E)-2,8-Dioxa-16-methoxycarbonyltricyclo[16.3.1.09,14]docosane-1(22),4,9(14),16,18,20-hexaen-13-one
Formula	C22 H24 O5
Calculated formula	C22 H24 O5
Title of publication	The Baylis‒Hillman acetates in organic synthesis: development of a facile strategy for synthesis of functionalized unsaturated benzo-fused macrocyclic ethers and [n] metacyclophanes
Authors of publication	Basavaiah, Deevi; Kumar, Katta Santosh; Aravindu, Kunche; Lingaiah, Balthu
Journal of publication	RSC Advances
Year of publication	2013
Journal volume	3
Journal issue	25
Pages of publication	9629
a	15.8167 ± 0.0012 Å
b	8.221 ± 0.0006 Å
c	15.9694 ± 0.0012 Å
α	90°
β	116.312 ± 0.001°
γ	90°
Cell volume	1861.3 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1315
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
244503 (current)	2019-11-28	cif/ Adding structures of 7238995, 7238996, 7238997, 7238998, 7238999, 7239000, 7239001, 7239002, 7239003, 7239004 via cif-deposit CGI script.	7239004.cif