Crystallography Open Database

Information card for entry 4021172

Preview

Coordinates	4021172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H47 Cl N2 O7
Calculated formula	C43 H47 Cl N2 O7
SMILES	Clc1cc2c(O[C@]3([C@@H](O)c4ccccc4C[C@H]3C2)C(=O)OCC)c(Nc2oc3c(n2)cc(C(C)(C)C)cc3C(C)(C)C)c1.OC(=O)c1ccc(C)cc1.Clc1cc2c(O[C@@]3([C@H](O)c4ccccc4C[C@@H]3C2)C(=O)OCC)c(Nc2oc3c(n2)cc(C(C)(C)C)cc3C(C)(C)C)c1.OC(=O)c1ccc(C)cc1
Title of publication	Chromogenic Charge Transfer Cleft-Type Tetrahydrobenzoxanthene Enantioselective Receptors for Dinitrobenzoylamino Acids
Authors of publication	Ana I. Oliva; Luis Simón; Francisco M. Muñiz; Francisca Sanz; Caridad Ruiz-Valero; Joaquń R. Morán
Journal of publication	Journal of Organic Chemistry
Year of publication	2004
Journal volume	69
Pages of publication	6883 - 6885
a	27.211 ± 0.003 Å
b	27.211 ± 0.003 Å
c	27.211 ± 0.003 Å
α	118.6 ± 0.02°
β	118.6 ± 0.02°
γ	118.6 ± 0.02°
Cell volume	6150 ± 25 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :R
Hall space group symbol	-P 3*
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for significantly intense reflections	0.2303
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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