The diastereoisomers 2-[(<i>S</i>/<i>R</i>)-2-chloro-3-quinolyl]-2-[(<i>R</i>)-1-(4-methoxyphenyl)ethylamino]acetonitrile at 100K
Ladraa, Souheila; Bouraiou, Abdelmalek; Bouacida, Sofiane; Roisnel, Thierry; Belfaitah, Ali; Acta Crystallographica Section C 65 (2009) o475–o478; doi:10.1107/S010827010903193X

data_2017274
_publ_section_title
;The diastereoisomers
 2-[(<i>S</i>/<i>R</i>)-2-chloro-3-quinolyl]-2-[(<i>R</i>)-1-(4-methoxyphenyl)ethylamino]acetonitrile
 at 100K
;
_journal_coeditor_code           DN3121
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o475
_journal_page_last               o478
_journal_paper_doi               10.1107/S010827010903193X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H18 Cl1 N3 O1'
_chemical_formula_moiety         'C20 H18 Cl1 N3 O1'
_chemical_formula_sum            'C20 H18 Cl N3 O'
_chemical_formula_weight         351.82
_chemical_name_systematic
;
2-[(<i>S</i>)-2-chloro-3-quinolyl]-2-[(<i>R</i>)-1-(4-
methoxyphenyl)ethylamino]acetonitrile
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.171(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2728(7)
_cell_length_b                   5.7612(4)
_cell_length_c                   13.3573(9)
_cell_measurement_reflns_used    13007
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      3.05
_cell_volume                     867.48(10)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13007
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.227
_refine_ls_abs_structure_details
'Flack (Flack, 1983), based on 1698 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3868
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.1763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                3630
_reflns_number_total             3868
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3121.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2017274
_cod_database_fobs_code          2017274