Crystallography Open Database

Information card for entry 1555693

Preview

Coordinates	1555693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 N2 O3
Calculated formula	C36 H36 N2 O3
SMILES	[C@]12([C@H](c3ccccc3)N[C@@H]([C@H]1c1ccccc1)C(=O)OC(C)(C)C)c1cc(ccc1N(C2=O)Cc1ccccc1)C
Title of publication	Thiourea-Quaternary Ammonium Salt Catalyzed Asymmetric 1, 3-Dipolar Cycloaddition of Imino Esters To Construct Spiro[pyrrolidin-3,3'-oxindoles].
Authors of publication	Zhang, Jia-Xing; Wang, Hong-Yu; Jin, Qiao-Wen; Zheng, Chang-Wu; Zhao, Gang; Shang, Yong-Jia
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	19
Pages of publication	4774 - 4777
a	11.3376 ± 0.0003 Å
b	9.2055 ± 0.0002 Å
c	14.8038 ± 0.0004 Å
α	90°
β	106.365 ± 0.001°
γ	90°
Cell volume	1482.45 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0309
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
239023 (current)	2019-11-24	cif/ Adding structures of 1555693 via cif-deposit CGI script.	1555693.cif