Packing polymorphism of a conformationally flexible molecule (aprepitant)
Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker; Laus, Gerhard; Wieser, Josef; Griesser, Ulrich J.; New Journal of Chemistry 32 (2008) 1677–; doi:10.1039/b805438j

data_7051999
_publ_section_title
;
 Packing polymorphism of a conformationally flexible molecule
 (aprepitant)
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1677
_journal_paper_doi               10.1039/b805438j
_journal_volume                  32
_journal_year                    2008
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C23 H21 F7 N4 O3'
_chemical_formula_sum            'C23 H21 F7 N4 O3'
_chemical_formula_weight         534.44
_chemical_melting_point          526
_chemical_name_common            'aprepitant, form II'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-02-05T19:08:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.861(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7768(16)
_cell_length_b                   7.4072(11)
_cell_length_c                   21.297(5)
_cell_measurement_reflns_used    6880
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.91
_cell_volume                     1225.3(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6918
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.069
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6918
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.1
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0903
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+4.0349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.1911
_reflns_number_gt                5441
_reflns_number_total             6918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805438j.txt
_cod_data_source_block           formII
_cod_original_cell_volume        1225.2(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7051999