Crystallography Open Database

Information card for entry 4032456

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Structure parameters

Formula	C44 H43 N3 O3
Calculated formula	C44 H43 N3 O3
SMILES	O=C1N(c2c([C@]31N[C@@H]([C@@H]([C@H]3c1ccccc1)C1=Nc3c(C1(C)C)cccc3)c1ccccc1)cccc2)Cc1ccccc1.O(C(=O)C)CC.O=C1N(c2c([C@@]31N[C@H]([C@H]([C@@H]3c1ccccc1)C1=Nc3c(C1(C)C)cccc3)c1ccccc1)cccc2)Cc1ccccc1.O(C(=O)C)CC
Title of publication	Assembly of Indolenines, 3-Amino Oxindoles, and Aldehydes into Indolenine-Substituted Spiro[pyrrolidin-2,3'-oxindoles] via 1,3-Dipolar Cycloaddition with Divergent Diastereoselectivities.
Authors of publication	Zhu, Guodong; Liu, Siyuan; Wu, Shiqi; Peng, Lianghong; Qu, Jingping; Wang, Baomin
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	8
Pages of publication	4317 - 4327
a	9.9514 ± 0.0002 Å
b	12.1514 ± 0.0003 Å
c	16.6468 ± 0.0003 Å
α	109.612 ± 0.001°
β	93.845 ± 0.001°
γ	106.074 ± 0.001°
Cell volume	1793.39 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1354
Weighted residual factors for all reflections included in the refinement	0.1425
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
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.	4032456.cif
258458	2020-10-19	cif/4 Fixing Z values and formulae	4032456.cif
196017	2017-05-04	cif/ Adding structures of 4032456 via cif-deposit CGI script.	4032456.cif