Crystallography Open Database

Information card for entry 1507890

Preview

Coordinates	1507890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65.5 H67.5 O12
Calculated formula	C64 H64 O12
SMILES	O1Cc2cc3CCc4c3c(c(OC)c(c4)COCc3c(OC)c4c(OC)c(cc5CCc(c3)c45)COCc3cc4CCc5cc(c(OC)c(c3OC)c45)COCc3c(OC)c4c(OC)c(cc5CCc(c3)c45)C1)c2OC
Title of publication	Synthesis of functionalized acenaphthenes and a new class of homooxacalixarenes.
Authors of publication	AlHujran, Tayel A.; Dawe, Louise N.; Georghiou, Paris E.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	13
Pages of publication	3530 - 3533
a	27.605 ± 0.0009 Å
b	27.605 ± 0.0009 Å
c	32.428 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	24711.3 ± 1.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	142
Hermann-Mauguin space group symbol	I 41/a c d :2
Hall space group symbol	-I 4bd 2c
Residual factor for all reflections	0.1274
Residual factor for significantly intense reflections	0.0904
Weighted residual factors for significantly intense reflections	0.2149
Weighted residual factors for all reflections included in the refinement	0.2371
Goodness-of-fit parameter for all reflections included in the refinement	1.16
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507890.cif
113488	2014-05-13	cif/ Updating files of 1507890 Original log message: Adding full bibliography for 1507890.cif.	1507890.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507890.cif
62375	2012-07-07	cif/ Adding structures of 1507890 via cif-deposit CGI script.	1507890.cif