2-(2-Fluoro-4-nitroanilinoethyl)benzaldehyde and <i>N</i>-(2-fluoro-4-nitrophenyl)-1-methoxy-1,2,3,4-tetrahydroisoquinoline
Clegg, William; Elsegood, Mark R. J.; Stanforth, Stephen P.; Hedley, K. Andrew; Stanley, Alan L.; Raper, Eric S.; Creighton, James R.; Acta Crystallographica Section C 55 (1999) 2163–2167; doi:10.1107/S010827019901104X

data_2009225
_publ_section_title
;
 2-(2-Fluoro-4-nitroanilinoethyl)benzaldehyde and
 <i>N</i>-(2-fluoro-4-nitrophenyl)-1-methoxy-1,2,3,4-tetrahydroisoquinoline
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2163
_journal_page_last               2167
_journal_paper_doi               10.1107/S010827019901104X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C16 H15 F N2 O3'
_chemical_formula_weight         302.30
_chemical_name_systematic
;
 N-(2-fluoro-4-nitro)-1-methoxy-1,2,3,4-tetrahydroisoquinoline
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.534(3)
_cell_length_b                   7.0535(14)
_cell_length_c                   29.526(8)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      12.37
_cell_measurement_theta_min      12.10
_cell_volume                     2818.6(11)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Stoe-Siemens diffractometer with Cryostream cooler (Cosier & Glazer, 1986)'
_diffrn_measurement_method
'\w/\q scans with on-line profile fitting (Clegg, 1981)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            3628
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2485
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.098
_refine_ls_R_factor_gt           0.057
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0447P)^2^+11.3438P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.211
_reflns_number_gt                1650
_reflns_number_total             2485
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1367.cif
_cod_data_source_block           9
_cod_database_code               2009225