Ethyl 3-(2-chloro-5,8-dimethoxyquinolin-3-yl)-2-cyanooxirane-2-carboxylate
Alliouche, Hayette; Bouacida, Sofiane; Roisnel, Thierry; Belfaitah, Ali; Acta Crystallographica Section E 67 (2011) o1754–o1755; doi:10.1107/S1600536811023336

data_2230950
_publ_section_title
;
 Ethyl
 3-(2-chloro-5,8-dimethoxyquinolin-3-yl)-2-cyanooxirane-2-carboxylate
;
_journal_coeditor_code           ZJ2015
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1754
_journal_page_last               o1755
_journal_paper_doi               10.1107/S1600536811023336
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H15 Cl N2 O5'
_chemical_formula_moiety         'C17 H15 Cl N2 O5'
_chemical_formula_sum            'C17 H15 Cl N2 O5'
_chemical_formula_weight         362.76
_chemical_name_systematic
;
Ethyl 3-(2-chloro-5,8-dimethoxyquinolin-3-yl)-2-cyanooxirane-2-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.489(2)
_cell_angle_beta                 103.977(2)
_cell_angle_gamma                96.026(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3784(3)
_cell_length_b                   10.1071(4)
_cell_length_c                   10.7027(4)
_cell_measurement_reflns_used    7904
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.52
_cell_volume                     846.77(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12867
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+0.5515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                3369
_reflns_number_total             3803
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zj2015.cif
_cod_data_source_block           I
_cod_database_code               2230950
_cod_database_fobs_code          2230950