Crystallography Open Database

Information card for entry 4027177

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Structure parameters

Formula	C17 H16 N O3
Calculated formula	C17 H16 N O3
SMILES	N(c1ccc(cc1)COc1ccccc1)C(=O)OCC=C
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	20.608 ± 0.005 Å
b	9.544 ± 0.002 Å
c	15.325 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3014.2 ± 1.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1361
Residual factor for significantly intense reflections	0.0803
Weighted residual factors for significantly intense reflections	0.1989
Weighted residual factors for all reflections included in the refinement	0.2305
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
201982 (current)	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.	4027177.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.	4027177.cif
81245	2013-04-14	cif/ Adding structures of 4027177 via cif-deposit CGI script.	4027177.cif