Crystallography Open Database

Information card for entry 4115273

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Structure parameters

Formula	C19 H18 Cl N O4
Calculated formula	C19 H18 Cl N O4
SMILES	Clc1ccc(cc1)[C@](OC(=O)c1ccc(N(=O)=O)cc1)([C@@H](C)C=C)C.Clc1ccc(cc1)[C@@](OC(=O)c1ccc(N(=O)=O)cc1)([C@H](C)C=C)C
Title of publication	Diastereoselective Addition of γ-Substituted Allylic Nucleophiles to Ketones: Highly Stereoselective Synthesis of Tertiary Homoallylic Alcohols Using an Allylic Tributylstannane/Stannous Chloride System
Authors of publication	Makoto Yasuda; Kay Hirata; Mitsuyoshi Nishino; Akihiro Yamamoto; Akio Baba
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	13442 - 13447
a	10.499 ± 0.003 Å
b	13.601 ± 0.003 Å
c	13.298 ± 0.002 Å
α	90°
β	108.39 ± 0.02°
γ	90°
Cell volume	1801.9 ± 0.7 Å³
Cell temperature	296.2 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 significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	2.333
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4115273.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4115273.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115273.cif
68726	2012-11-20	cif/ Adding structures of 4115273 via cif-deposit CGI script.	4115273.cif