Sixth polymorph of aripiprazole - an antipsychotic drug
Nanubolu, Jagadeesh Babu; Sridhar, Balasubramanian; Babu, V. S. Phani; Jagadeesh, Bharatham; Ravikumar, Krishnan; CrystEngComm 14 (2012) 4677–; doi:10.1039/c2ce25306b

data_7215035
_publ_section_title
;
 Sixth polymorph of aripiprazole - an antipsychotic drug
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4677
_journal_paper_doi               10.1039/c2ce25306b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C23 H27 Cl2 N3 O2'
_chemical_formula_sum            'C23 H27 Cl2 N3 O2'
_chemical_formula_weight         448.38
_chemical_name_common
;7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-3,4-
dihydrocarbostyril)
;
_chemical_name_systematic
;7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]-
3,4-dihydrocarbostyril]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.396(1)
_cell_angle_beta                 108.921(1)
_cell_angle_gamma                98.847(1)
_cell_formula_units_Z            4
_cell_length_a                   12.2626(7)
_cell_length_b                   13.7872(8)
_cell_length_c                   14.7405(9)
_cell_measurement_reflns_used    8719
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.43
_cell_volume                     2246.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21716
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         7899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+0.7519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                6412
_reflns_number_total             7899
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2ce25306b.txt
_cod_data_source_block           ab91m
_cod_database_code               7215035