Crystallography Open Database

Information card for entry 4027178

Preview

Coordinates	4027178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N O4
Calculated formula	C18 H19 N O4
SMILES	C=CCOC(=O)Nc1cc(c(cc1)COc1ccccc1)OC
Title of publication	A Self-Immolative Spacer That Enables Tunable Controlled Release of Phenols under Neutral Conditions
Authors of publication	Kyle M. Schmid; Lasse Jensen; Scott T. Phillips
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4363 - 4374
a	9.425 ± 0.002 Å
b	9.795 ± 0.002 Å
c	19.043 ± 0.005 Å
α	88.577 ± 0.005°
β	76.249 ± 0.004°
γ	74.04 ± 0.004°
Cell volume	1640.3 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1294
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1685
Weighted residual factors for all reflections included in the refinement	0.2066
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
178450 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027178.cif
81246	2013-04-14	cif/ Adding structures of 4027178 via cif-deposit CGI script.	4027178.cif