(3<i>RS</i>,4<i>SR</i>)-Methyl 4-(2-chloro-5,8-dimethoxyquinolin-3-yl)-1-phenylpyrrolidine-3-carboxylate
Benzerka, Saida; Bouraiou, Abdelmalek; Bouacida, Sofiane; Rhouati, Salah; Belfaitah, Ali; Acta Crystallographica Section E 64 (2008) o2089–o2090; doi:10.1107/S1600536808031838

data_2219830
_publ_section_title
;
 (3<i>RS</i>,4<i>SR</i>)-Methyl
 4-(2-chloro-5,8-dimethoxyquinolin-3-yl)-1-phenylpyrrolidine-3-carboxylate
;
_journal_coeditor_code           DN2384
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2089
_journal_page_last               o2090
_journal_paper_doi               10.1107/S1600536808031838
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C23 H23 Cl N2 O4'
_chemical_formula_moiety         'C23 H23 Cl N2 O4'
_chemical_formula_structural     'C23 H23 Cl N2 O4'
_chemical_formula_sum            'C23 H23 Cl N2 O4'
_chemical_formula_weight         426.88
_chemical_name_systematic
;
(3<i>RS</i>,4<i>SR</i>)-Methyl
4-(2-chloro-5,8-dimethoxyquinolin-3-yl)-1-phenylpyrrolidine-3-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 109.01(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5790(10)
_cell_length_b                   17.5180(10)
_cell_length_c                   12.944(2)
_cell_measurement_reflns_used    4717
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.03
_cell_volume                     2053.6(5)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
CAMERON (Pearce <i>et al.</i>,  2000)
;
_computing_publication_material
'PLATON (Spek, 2003) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9271
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.102P)^2^+0.336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1779
_reflns_number_gt                3062
_reflns_number_total             4717
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2384.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219830
_cod_database_fobs_code          2219830