Crystallography Open Database

Information card for entry 1514347

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Structure parameters

Formula	C23 H19 Cl N2 O3 S
Calculated formula	C23 H19 Cl N2 O3 S
SMILES	S(=O)(=O)(N1[C@H]2OC(=NC[C@@]2(Cl)c2c1cccc2)c1ccccc1)c1ccc(cc1)C
Title of publication	Asymmetric Chlorocyclization of Indole-3-yl-benzamides for the Construction of Fused Indolines.
Authors of publication	Yin, Qin; You, Shu-Li
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	9
Pages of publication	2426 - 2429
a	8.7575 ± 0.0007 Å
b	22.141 ± 0.0017 Å
c	10.8356 ± 0.0009 Å
α	90°
β	91.285 ± 0.002°
γ	90°
Cell volume	2100.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1514347.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.	1514347.cif
112828	2014-05-04	cif/ Updating files of 1514347 Original log message: Adding full bibliography for 1514347.cif.	1514347.cif
109522	2014-04-16	cif/ Adding structures of 1514347 via cif-deposit CGI script.	1514347.cif