Crystallography Open Database

Information card for entry 7110267

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Structure parameters

Formula	C24 H21 N O3
Calculated formula	C24 H21 N O3
SMILES	O=C(OC)[C@@]1(Nc2c([C@@]1(O)/C=C/c1ccccc1)cccc2)c1ccccc1.O=C(OC)[C@]1(Nc2c([C@]1(O)/C=C/c1ccccc1)cccc2)c1ccccc1
Title of publication	Highly diastereoselective synthesis of 3-hydroxy-2,2,3-trisubstituted indolines via intramolecular trapping of ammonium ylides with ketones
Authors of publication	Changcheng Jing; Dong Xing; Wenhao Hu
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	951
a	10.7586 ± 0.0006 Å
b	16.5601 ± 0.001 Å
c	21.471 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3825.3 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110267.cif
180216	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/02.	7110267.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7110267.cif
93868	2014-01-20	cif/ Adding structures of 7110266, 7110267 via cif-deposit CGI script.	7110267.cif