Crystallography Open Database

Information card for entry 4501614

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Structure parameters

Formula	C9 H12 N2 O2
Calculated formula	C9 H12 N2 O2
SMILES	C(=O)([O-])[C@@H]([NH2+]Cc1ncccc1)C
Title of publication	Homochiral Supramolecular Compounds Constructed from Amino Acid Derivatives: Syntheses, Structures, Chiroptical, and Photoluminescence Properties
Authors of publication	Li, Xinfa; Liu, Tianfu; Hu, Bing; Li, Guoliang; Zhang, Hui; Cao, Rong
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	7
Pages of publication	3051
a	5.3353 ± 0.0004 Å
b	8.7009 ± 0.0006 Å
c	19.947 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	925.98 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4501614.cif
179547	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 4/50/16.	4501614.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501614.cif
35991	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501614, 4501615, 4501616, 4501617, 4501618 via cif-deposit CGI script.	4501614.cif