Multicomponent crystals of erlotinib
Sridhar, B.; Ravikumar, K.; Krishnan, Harihara; Singh, A. N.; Acta Crystallographica Section C 66 (2010) o33–o38; doi:10.1107/S0108270109052470

data_2017484
_publ_section_title
;
 Multicomponent crystals of erlotinib
;
_journal_coeditor_code           SF3120
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o33
_journal_page_last               o38
_journal_paper_doi               10.1107/S0108270109052470
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C22 H24 N3 O4 +, C2 O4 2-'
_chemical_formula_moiety         '2(C22 H24 N3 O4 +), C2 O4 2-'
_chemical_formula_sum            'C46 H48 N6 O12'
_chemical_formula_weight         876.90
_chemical_name_common            'Erlotinib hemioxalate'
_chemical_name_systematic
;
4-amino-<i>N</i>-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-1-ium
hemioxalate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                86.076(2)
_cell_angle_beta                 84.925(2)
_cell_angle_gamma                70.559(2)
_cell_formula_units_Z            1
_cell_length_a                   7.6285(8)
_cell_length_b                   10.2252(10)
_cell_length_c                   14.6525(14)
_cell_measurement_reflns_used    2417
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      2.58
_cell_volume                     1072.62(19)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10367
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+0.3741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                2996
_reflns_number_total             3758
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3120.cif
_cod_data_source_block           II
_cod_depositor_comments
;

2019-10-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C23 H24 N3 O6'
_cod_original_formula_weight         438.45
_cod_original_formula_moiety         'C22 H24 N3 O4 +, 0.5 C2 O4 2-'
_cod_original_formula_iupac          'C22 H24 N3 O4 +, 0.5 C2 O4 2-'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1072.62(18)
_cod_database_code               2017484
_cod_database_fobs_code          2017484