Crystallography Open Database

Information card for entry 1508849

Preview

Coordinates	1508849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H31 N3 O3 S
Calculated formula	C29 H31 N3 O3 S
SMILES	s1c(/C2=N/N([C@@]3(C(=O)N(c4c3cccc4)C(=O)OC(C)(C)C)[C@@H]2C(C)(C)C)c2ccccc2)ccc1
Title of publication	Asymmetric catalytic 1,3-dipolar cycloaddition reaction of nitrile imines for the synthesis of chiral spiro-pyrazoline-oxindoles.
Authors of publication	Wang, Gang; Liu, Xiaohua; Huang, Tianyu; Kuang, Yulong; Lin, Lili; Feng, Xiaoming
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	1
Pages of publication	76 - 79
a	9.0374 ± 0.0003 Å
b	15.0633 ± 0.0006 Å
c	19.6158 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2670.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.0925
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	0.931
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508849.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508849.cif
74002	2013-02-21	cif/ Adding structures of 1508849 via cif-deposit CGI script.	1508849.cif