Crystallography Open Database

Information card for entry 2202500

2202499 << 2202500 >> 2202501

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Coordinates	2202500.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl 5''-(2,6-dichlorophenyl)-1'-methyl-4-(1-naphthyl)-2,3''-dioxo- 2,3,2'',3''-tetrahydro-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''- thiazolo[3'',2''-a]pyrimidine-6''-carboxylate ethyl acetate hemisolvate
Formula	C39 H34 Cl2 N4 O5 S
Calculated formula	C39 H34 Cl2 N4 O5 S
SMILES	CCOC(=O)C1=C(C)N=C2N([C@@H]1c1c(Cl)cccc1Cl)C(=O)[C@]1(S2)[C@H](CN([C@]21C(=O)Nc1c2cccc1)C)c1cccc2c1cccc2.CCOC(=O)C1=C(C)N=C2N([C@H]1c1c(Cl)cccc1Cl)C(=O)[C@@]1(S2)[C@@H](CN([C@@]21C(=O)Nc1c2cccc1)C)c1cccc2c1cccc2.CCOC(=O)C
Title of publication	Ethyl 5''-(2,6-dichlorophenyl)-1'-methyl-4-(1-naphthyl)-2,3''-dioxo-2,3,2'',3''-tetrahydro-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-thiazolo[3'',2''-<i>a</i>]pyrimidine-6''-carboxylate ethyl acetate hemisolvate
Authors of publication	Li, Xiao-Fang; Feng, Ya-Qing; Chen, Hong-Liang; Shi, Da-Xin
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	11
Pages of publication	o1618 - o1620
a	21.879 ± 0.008 Å
b	31.062 ± 0.012 Å
c	11.129 ± 0.005 Å
α	90°
β	104.415 ± 0.007°
γ	90°
Cell volume	7325 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.169
Residual factor for significantly intense reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.17
Goodness-of-fit parameter for all reflections included in the refinement	0.984
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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