A single crystal study on tert-butyl-4-((4-(4-bromo-2-fluorophenylamino)-6-methoxyquinazolin-7-yloxy)methyl)piperidine-1-carboxylate, C26H30BrFN4O4
Wang, Kai; Chen, Qiang; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 763–764; doi:10.1515/ncrs-2017-0024

data_8106670
_publ_section_title
;
 A single crystal study on
 tert-butyl-4-((4-(4-bromo-2-fluorophenylamino)-6-methoxyquinazolin-7-yloxy)methyl)piperidine-1-carboxylate,
 C26H30BrFN4O4
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              763
_journal_page_last               764
_journal_paper_doi               10.1515/ncrs-2017-0024
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C26 H30 Br F N4 O4'
_chemical_formula_sum            'C26 H30 Br F N4 O4'
_chemical_formula_weight         561.45
_chemical_name_systematic
; 
<i>tert</i>-butyl 4-((4-(4-bromo-2-fluorophenylamino)
-6-methoxyquinazolin-7-yloxy)methyl)piperidine-1-carboxylate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.136(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9035(6)
_cell_length_b                   8.0936(6)
_cell_length_c                   29.429(2)
_cell_measurement_reflns_used    4285
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      3.15
_cell_volume                     2570.9(3)
_computing_cell_refinement       'CAD-4 Software Version 5.0 [1]'
_computing_data_collection
;
CAD-4 Software  Version 5.0 (Enraf-Nonius, 1989) [1]
;
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995) [2]'
_computing_molecular_graphics    'SHELXTL [4]'
_computing_publication_material  'PLATON (Spek, 2003) [4]'
_computing_structure_refinement  'SHELXTL [3]'
_computing_structure_solution    'SHELXTL (Bruker, 2000)[3]'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            18757
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4643
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0343P)^2^+0.5666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                3190
_reflns_number_total             4643
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0024_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        2571.0(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106670