Crystallography Open Database

Information card for entry 7112207

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Structure parameters

Formula	C21 H19 N O2 S
Calculated formula	C21 H19 N O2 S
SMILES	S(=O)(=O)(c1ccc(cc1)C)NC1=C(Cc2c3c(cccc3)ccc12)C
Title of publication	Assembly of indenamine derivatives through in situ formed N-sulfonyliminium ion initiated cyclization
Authors of publication	Xiaohui Fan; Hao Lv; Yong-Hong Guan; Hong-Bo Zhu; Xiao-Meng Cui; Kun Guo
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4119
a	10.2086 ± 0.0005 Å
b	7.3342 ± 0.0006 Å
c	23.4547 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1756.1 ± 0.19 Å³
Cell temperature	301.19 ± 0.1 K
Ambient diffraction temperature	301.19 ± 0.1 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
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.	7112207.cif
180236	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 7/11/22.	7112207.cif
126140	2014-11-01	cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries.	7112207.cif
108184	2014-03-28	cif/ Adding structures of 7112206, 7112207 via cif-deposit CGI script.	7112207.cif