Crystallography Open Database

Information card for entry 1514207

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Structure parameters

Formula	C31 H31 N O3
Calculated formula	C31 H31 N O3
SMILES	[C@@](c1cc2ccccc2cc1)(C/C=C/c1ccccc1)(C(=O)OC)N(c1ccc(cc1)OC)CC
Title of publication	Asymmetric Synthesis of α-Allyl-α-Aryl α-Amino Acids by Tandem Alkylation/π-Allylation of α-Iminoesters.
Authors of publication	Curto, John M; Dickstein, Joshua S; Berritt, Simon; Kozlowski, Marisa C
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	7
Pages of publication	1948 - 1951
a	9.1082 ± 0.0008 Å
b	9.9885 ± 0.0008 Å
c	27.957 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2543.5 ± 0.4 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 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	0.0232
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0576
Weighted residual factors for all reflections included in the refinement	0.0579
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1514207.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514207.cif
110596	2014-04-19	cif/ Updating files of 1514207 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-8800/cifs/1514207.cif.	1514207.cif
108711	2014-04-02	cif/ Adding structures of 1514207 via cif-deposit CGI script.	1514207.cif