Conformational Isomorphism of Organic Crystals: Racemic and Homochiral Atenolol
Esteves de Castro, R. A.; Canotilho, João; Barbosa, Rui M.; Silva, M. Ramos; Beja, A. Matos; Paixão, J. A.; Redinha, J. Simões; Crystal Growth & Design 7 (2007) 496–; doi:10.1021/cg0601857

data_4503896
_publ_section_title
;
 Conformational Isomorphism of Organic Crystals:&#x00A0; Racemic and
 Homochiral Atenolol
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              496
_journal_paper_doi               10.1021/cg0601857
_journal_volume                  7
_journal_year                    2007
_chemical_absolute_configuration syn
_chemical_formula_moiety         '2(C14 H22 N2 O3)'
_chemical_formula_sum            'C28 H44 N4 O6'
_chemical_formula_weight         532.67
_chemical_name_systematic
; 
 S-atenolol
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.510(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   54.43(3)
_cell_length_b                   5.712(3)
_cell_length_c                   9.676(2)
_cell_measurement_reflns_used    2491
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.9
_cell_measurement_theta_min      5.7
_cell_volume                     2967(2)
_computing_cell_refinement       'Bruker Saint (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker Saint (Bruker, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Diffract. with Nonius KappaCCD detector'
_diffrn_measurement_method       '\f scans, and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11689
_diffrn_reflns_theta_full        73.31
_diffrn_reflns_theta_max         73.31
_diffrn_reflns_theta_min         4.63
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.7(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5474
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0746
_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^)+(0.0888P)^2^+6.2777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2097
_reflns_number_gt                4120
_reflns_number_total             5474
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg0601857si20060403_095859.cif
_cod_data_source_block           saten
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4503896