Rationalization of the formation and stability of bosutinib solvated forms
Tieger, Eszter; Kiss, Violetta; Pokol, György; Finta, Zoltán; Rohlíček, Jan; Skořepová, Eliška; Dušek, Michal; CrystEngComm 18 (2016) 9260–; doi:10.1039/C6CE01834C

data_7227164
_publ_section_title
;
 Rationalization of the formation and stability of bosutinib solvated
 forms
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9260
_journal_paper_doi               10.1039/C6CE01834C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C27 H33 Cl2 N5 O4'
_chemical_formula_sum            'C27 H33 Cl2 N5 O4'
_chemical_formula_weight         562.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2016-08-08 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.372(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.0423(10)
_cell_length_b                   11.6835(10)
_cell_length_c                   31.4491(10)
_cell_measurement_reflns_used    7754
_cell_measurement_temperature    120
_cell_measurement_theta_max      62
_cell_measurement_theta_min      4
_cell_volume                     5522.3(6)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            34633
_diffrn_reflns_theta_full        62.428
_diffrn_reflns_theta_max         62.428
_diffrn_reflns_theta_min         3.207
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.464
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.567
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         8653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.0006585
_refine_ls_shift/su_mean         0.0000420
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1510
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1507
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                5249
_reflns_number_total             8656
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1019
_oxford_refine_ls_scale          0.3731(4)
_oxford_reflns_number_all        8656
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c6ce01834c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7227156--7227166.cif.'
_cod_original_cell_volume        5522.34(18)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               7227164