Crystallography Open Database

Information card for entry 1504625

Preview

Coordinates	1504625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40.5 H46 Cl3 N3 O5.5
Calculated formula	C39 H43 N3 O5
SMILES	N1(CCOCc2c3ccccc3cc(NC(=O)c3cc(cc(c3)C(=O)Nc3cc4ccccc4c(c3)COCC1)C(C)(C)C)c2)C.O
Title of publication	Fluorescent chemosensor for chloroalkanes.
Authors of publication	Lee, Jung-Jae; Noll, Bruce C.; Smith, Bradley D.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	9
Pages of publication	1735 - 1738
a	9.5017 ± 0.0003 Å
b	11.5112 ± 0.0004 Å
c	18.5478 ± 0.0007 Å
α	80.412 ± 0.002°
β	76.294 ± 0.002°
γ	75.004 ± 0.002°
Cell volume	1891.78 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1723
Weighted residual factors for all reflections included in the refinement	0.1788
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
198667 (current)	2017-07-12	cif/1/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 1100147, 1101109, 1101141, 1500018, 1504625, 1505017, 1540032, 1540033, 1541802, 1541825, 1541826, 1541827, 1541865, 1541877.	1504625.cif
176435	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.	1504625.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504625.cif
42232	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504625 via cif-deposit CGI script.	1504625.cif