Crystallography Open Database

Information card for entry 4038567

Preview

Structure parameters

Formula	C34 H33 N3 O6 S
Calculated formula	C34 H33 N3 O6 S
SMILES	S(=O)(=O)(N[C@@](C(=O)OCC)([C@@]1(NC(=O)c2ccccc2)C(=O)N(c2c1cccc2)Cc1ccccc1)C)c1ccc(cc1)C.S(=O)(=O)(N[C@](C(=O)OCC)([C@]1(NC(=O)c2ccccc2)C(=O)N(c2c1cccc2)Cc1ccccc1)C)c1ccc(cc1)C
Title of publication	Asymmetric Synthesis of Oxindole-Derived Vicinal Tetrasubstituted Acyclic Amino Acid Derivatives by Mannich-Type Reaction.
Authors of publication	Hou, Ke-Qiang; Zhou, Feng; Chen, Xue-Ping; Ge, Yang; Chan, Albert Sun Chi; Xiong, Xiao-Feng
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	21.5878 ± 0.0004 Å
b	11.8658 ± 0.0002 Å
c	23.2836 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5964.25 ± 0.17 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0702
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.1651
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038567.cif
254193	2020-07-11	cif/ Adding structures of 4038567 via cif-deposit CGI script.	4038567.cif