Chirality determination from X-ray powder data—diastereomeric co-crystals of mandelic acid and proline amide
Bock, Dominique Anna; Lehmann, Christian W.; CrystEngComm 14 (2012) 1534–; doi:10.1039/c2ce06427h

data_7207460
_publ_section_title
;
 Chirality determination from X-ray powder data---diastereomeric
 co-crystals of mandelic acid and proline amide
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1534
_journal_paper_doi               10.1039/c2ce06427h
_journal_volume                  14
_journal_year                    2012
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C5 H11 N2 O, C8 H7 O3'
_chemical_formula_sum            'C13 H18 N2 O4'
_chemical_formula_weight         266.29
_chemical_melting_point          464.8
_chemical_name_common            (S)-Mandelsaeure-(R)-Prolinamid
_chemical_name_systematic
;
(S)-Mandelsaeure-(R)-Prolinamid
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.32239(21)
_cell_length_b                   10.09939(22)
_cell_length_c                   14.71604(33)
_cell_measurement_temperature    298
_cell_volume                     1385.52(5)
_computing_cell_refinement       'TOPAS Academic (Coelho, 2007)'
_computing_data_collection       'Stoe WINXPOW (Stoe & Cie, 1988)'
_computing_data_reduction        'DASH (David et al., 2006)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_structure_refinement  'TOPAS Academic (Coelho, 2007)'
_computing_structure_solution    'DASH (David et al., 2006)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
;
STOE STADI P diffractometer equipped with a linear position sensitive detector.
;
_diffrn_radiation_monochromator  'Ge (111) primary monochromator'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       powder
_exptl_crystal_F_000             568.0
_pd_char_colour                  white
_pd_char_particle_morphology     'no specific habit'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        64.99
_pd_meas_2theta_range_min        4
_pd_meas_number_of_points        6100
_pd_meas_scan_method             step
_pd_prep_cool_rate               none
_pd_prep_temperature             298
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;
Bayesian high-pass filter with 20 terms
;
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
;
pseudo-Voigt
;
_pd_proc_ls_prof_R_factor        0.03478
_pd_proc_ls_prof_wR_expected     0.03240
_pd_proc_ls_prof_wR_factor       0.04677
_pd_proc_wavelength              1.5406
_pd_spec_mounting
;
Samples were prepared by filling the material between two zero scattering foils'
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.444
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     w=1/\s[Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c2ce06427h.txt
_cod_data_source_block           461
_cod_original_cell_volume        1385.522(53)
_cod_database_code               7207460