Crystallography Open Database

Information card for entry 4029548

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Structure parameters

Formula	C12 H14 Cl N O4
Calculated formula	C12 H14 Cl N O4
SMILES	[Cl-].O=C(O)[C@H]([NH3+])[C@H]1[C@@H]([C@H]1c1ccccc1)C(=O)O.[Cl-].O=C(O)[C@@H]([NH3+])[C@@H]1[C@H]([C@@H]1c1ccccc1)C(=O)O
Title of publication	A concise route to beta-Cyclopropyl amino acids utilizing 1,2-dioxines and stabilized phosphonate nucleophiles.
Authors of publication	Avery, Thomas D.; Greatrex, Ben W.; Pedersen, Daniel Sejer; Taylor, Dennis K.; Tiekink, Edward R. T.
Journal of publication	The Journal of organic chemistry
Year of publication	2008
Journal volume	73
Journal issue	7
Pages of publication	2633 - 2640
a	9.9985 ± 0.0013 Å
b	7.1946 ± 0.0009 Å
c	17.939 ± 0.003 Å
α	90°
β	94.453 ± 0.004°
γ	90°
Cell volume	1286.6 ± 0.3 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	5
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	0.037
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.7107 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.	4029548.cif
178474	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 4/02/95.	4029548.cif
115466	2014-06-03	cif/ Adding structures of 4029548 via cif-deposit CGI script.	4029548.cif