Crystallography Open Database

Information card for entry 1508848

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Structure parameters

Formula	C33 H29 N3 O3
Calculated formula	C33 H29 N3 O3
SMILES	O=C1N(c2c([C@@]31N(N=C([C@H]3c1ccccc1)c1ccccc1)c1ccccc1)cccc2)C(=O)OC(C)(C)C
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	12.016 ± 0.0012 Å
b	18.7857 ± 0.0019 Å
c	12.339 ± 0.0012 Å
α	90°
β	97.777 ± 0.007°
γ	90°
Cell volume	2759.7 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.048
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.177
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508848.cif
176729	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.	1508848.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508848.cif
74001	2013-02-21	cif/ Adding structures of 1508848 via cif-deposit CGI script.	1508848.cif