Crystallography Open Database

Information card for entry 4035315

Preview

Coordinates	4035315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H27 Cl N2 O7
Calculated formula	C23 H27 Cl N2 O7
SMILES	c1(ccc2c(c1)[C@](C(=O)N2C)([C@]1(CO)[C@@H](c2c(cccc2)O1)O)NC(=O)OC(C)(C)C)Cl.O
Title of publication	Stereodivergent Synthesis of 3-Aminooxindole Derivatives Containing Vicinal Tetrasubstituted Stereocenters via the Mannich Reaction.
Authors of publication	Sivamuthuraman, Koilpitchai; Kesavan, Venkitasamy
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	16
Pages of publication	8936 - 8952
a	9.9064 ± 0.0007 Å
b	14.4276 ± 0.001 Å
c	16.9123 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2417.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0547
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
226779 (current)	2019-11-11	cif/ Adding structures of 4035315 via cif-deposit CGI script.	4035315.cif