Crystallography Open Database

Information card for entry 4028069

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Structure parameters

Formula	C33 H28 Cl N3 O8
Calculated formula	C33 H28 Cl N3 O8
SMILES	Clc1ccc([C@@H]2[C@@]3([C@H](OC(=O)c4ccc(N(=O)=O)cc4)C[C@H]([C@H]2N(=O)=O)c2ccccc2)C(=O)Nc2c3cccc2)cc1.OC
Title of publication	Synthesis of Six-Membered Spirocyclic Oxindoles with Five Consecutive Stereocenters in an Asymmetric Organocatalytic One-Pot Michael/Michael/Aldol Addition Sequence
Authors of publication	Bing Zhou; Yaxi Yang; Jingjing Shi; Zhi Luo; Yuanchao Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2897 - 2907
a	8.3104 ± 0.0009 Å
b	32.937 ± 0.003 Å
c	11.4746 ± 0.0012 Å
α	90°
β	110.755 ± 0.004°
γ	90°
Cell volume	2937 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1542
Residual factor for significantly intense reflections	0.1325
Weighted residual factors for significantly intense reflections	0.3514
Weighted residual factors for all reflections included in the refinement	0.3639
Goodness-of-fit parameter for all reflections included in the refinement	1.447
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
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.	4028069.cif
178459	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 4/02/80.	4028069.cif
94120	2014-01-21	cif/ Adding structures of 4028069 via cif-deposit CGI script.	4028069.cif