(<i>RS</i>)-Efonidipine acetone hemisolvate
Liu, Yu-Heng; Li, Zhan-Jun; Li, Wen; IUCrData 1 (2016) x161432–; doi:10.1107/S2414314616014322

data_1544145
_publ_section_title
;
 (<i>RS</i>)-Efonidipine acetone hemisolvate
;
_journal_coeditor_code           XU4012
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x161432
_journal_paper_doi               10.1107/S2414314616014322
_journal_volume                  1
_journal_year                    2016
_chemical_formula_moiety         'C34 H38 N3 O7 P, 0.5C3 H6 O'
_chemical_formula_sum            'C35.5 H41 N3 O7.5 P'
_chemical_formula_weight         660.68
_chemical_name_common
;
<i>RS</i>-Efonidipine acetone hemisolvate
;
_chemical_name_systematic
;
<i>RS</i>-2-(Phenyl-(phenylmethyl)amino)ethyl
5-(5,5-dimethyl-2-oxo-1,3-dioxa-2\l5-phosphacyclohex-2-yl)-2,6-dimethyl-4-(3-\
nitrophenyl)-1,4-dihydropyridine-3-carboxylate acetone hemisolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                63.725(3)
_cell_angle_beta                 68.593(3)
_cell_angle_gamma                67.115(4)
_cell_formula_units_Z            4
_cell_length_a                   13.9972(6)
_cell_length_b                   17.2985(4)
_cell_length_c                   18.4787(6)
_cell_measurement_reflns_used    17758
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8440
_cell_measurement_theta_min      3.5900
_cell_volume                     3594.1(2)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56083
_diffrn_reflns_theta_full        67.086
_diffrn_reflns_theta_max         67.086
_diffrn_reflns_theta_min         3.525
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         12829
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1265P)^2^+0.9921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.1964
_reflns_number_gt                10943
_reflns_number_total             12829
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu4012sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3594.1(3)
_cod_database_code               1544145
_cod_database_fobs_code          1544145
_shelx_hkl_checksum              52861
_shelx_res_checksum              46338