Crystallography Open Database

Information card for entry 1505284

Preview

Coordinates	1505284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C148 H176 O26
Calculated formula	C136 H152 O20
SMILES	O1c2cc(Oc3c(c4Oc5cc(Oc6cc7cc(Oc8cc(Oc9c(c%10Oc%11cc(Oc%12c(c1cc(c%12)C1Oc%12cc%13OC(Oc%14cc%15OC7Oc7cc%16OC(Oc%17cc(O1)c1cc%17C(c%16cc7C(c%15cc%14C(c%13cc%12C1CCCCCCCCCCC)CCCCCCCCCCC)CCCCCCCCCCC)CCCCCCCCCCC)c(c%10)c9)c(c4)c3)C=O)c(cc%11C)C)C=O)c(cc8C)C)c6C=O)c(cc5C)C)C=O)c(cc2C)C
Title of publication	Electrophilic substitution of deep cavity cavitands: selective exo functionalization of molecular concavity.
Authors of publication	Srinivasan, Kannupal; Gibb, Bruce C.
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	5
Pages of publication	745 - 748
a	14.8357 ± 0.0003 Å
b	27.4469 ± 0.0006 Å
c	34.5254 ± 0.001 Å
α	90°
β	93.01 ± 0.01°
γ	90°
Cell volume	14039.1 ± 0.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.2153
Residual factor for significantly intense reflections	0.1048
Weighted residual factors for significantly intense reflections	0.1762
Weighted residual factors for all reflections included in the refinement	0.1867
Goodness-of-fit parameter for all reflections included in the refinement	1.926
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
176729 (current)	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.	1505284.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505284.cif
45488	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505284 via cif-deposit CGI script.	1505284.cif