Crystallography Open Database

Information card for entry 4027179

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Structure parameters

Formula	C19 H21 N O5
Calculated formula	C19 H21 N O5
SMILES	c1(ccccc1)OCc1c(cc(cc1OC)NC(=O)OCC=C)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	13.176 ± 0.003 Å
b	7.9947 ± 0.0016 Å
c	17.487 ± 0.004 Å
α	90°
β	98.144 ± 0.004°
γ	90°
Cell volume	1823.5 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.1682
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.1688
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027179.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027179.cif
178450	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.	4027179.cif
81247	2013-04-14	cif/ Adding structures of 4027179 via cif-deposit CGI script.	4027179.cif