Exploring a solvated dimer of Gefitinib: a quantitative analysis
Angira, Deekshi; Shaik, Althaf; Kirubakaran, Sivapriya; Thiruvenkatam, Vijay; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618009671

data_2021184
_publ_section_title
;
 Exploring a solvated dimer of Gefitinib: a quantitative analysis
;
_journal_coeditor_code           LF3076
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618009671
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C22 H24 Cl F N4 O3, 0.5C H4 O'
_chemical_formula_moiety         'C22 H24 Cl F N4 O3, 0.5(C H4 O)'
_chemical_formula_sum            'C45.042 H52.17 Cl2 F2 N8 O7'
_chemical_formula_weight         463.28
_chemical_name_common
;
Gefitinib methanol hemisolvate
;
_chemical_name_systematic
'<i>N</i>-(3-Chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine methanol 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'
_cell_angle_alpha                98.241(9)
_cell_angle_beta                 91.151(10)
_cell_angle_gamma                91.244(9)
_cell_formula_units_Z            4
_cell_length_a                   7.337(2)
_cell_length_b                   10.991(3)
_cell_length_c                   27.078(8)
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_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012), CAMERON (Watkin <i>et al.</i>, 1996)
and Mercury
(Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) in WinGX (Farrugia, 2012) and
olex2.refine (Bourhis <i>et al.</i>,  2015)
;
_computing_structure_solution
;
SHELX86 (Sheldrick, 1990)
;
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 0.9919
_diffrn_measured_fraction_theta_max 0.9919
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
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_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         2.24
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_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.7461
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;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.4246
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_refine_diff_density_min         -0.8964
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0669
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    93
_refine_ls_number_parameters     600
_refine_ls_number_reflns         13149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0669
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+1.8243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                9815
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_reflns_threshold_expression     I>=2u(I)
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_cod_original_cell_volume        2159.9(10)
_cod_database_code               2021184
_cod_database_fobs_code 2021184