Crystallography Open Database

Information card for entry 4500134

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Structure parameters

Formula	C15 H16 N2 O2
Calculated formula	C15 H16 N2 O2
SMILES	n1c(c(ccc1)C(=O)O)Nc1c(cc(cc1C)C)C
Title of publication	Phase Transition from TwoZ′ = 1 Forms to aZ′ = 2 Form of a Concomitant Conformational Polymorphic System
Authors of publication	Long, Sihui; Siegler, Maxime A.; Mattei, Alessandra; Li, Tonglei
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	2
Pages of publication	414
a	7.5301 ± 0.0002 Å
b	7.5301 ± 0.0002 Å
c	20.6215 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	1012.63 ± 0.06 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	4
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.1048
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.136
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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.	4500134.cif
179532	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/01.	4500134.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500134.cif
34398	2012-02-25	cif/4/50/ Moving all 45001??.cif files to subdirectory 01/ where they belong.	4500134.cif
34355	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500134 via cif-deposit CGI script.	4500134.cif