<i>N</i>-[2-(2-Bromobenzylamino)phenyl]-<i>N</i>-butylformamide
Manjare, Sudesh T.; Butcher, Ray J.; Singh, Harkesh B.; Acta Crystallographica Section E 65 (2009) o2826–; doi:10.1107/S1600536809042883

data_2223724
_publ_section_title
;
 <i>N</i>-[2-(2-Bromobenzylamino)phenyl]-<i>N</i>-butylformamide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2826
_journal_paper_doi               10.1107/S1600536809042883
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C18 H21 Br N2 O'
_chemical_formula_moiety         'C18 H21 Br N2 O'
_chemical_formula_sum            'C18 H21 Br N2 O'
_chemical_formula_weight         361.28
_chemical_name_systematic
;
<i>N</i>-[2-(2-Bromobenzylamino)phenyl]-<i>N</i>-butyl-formamide
;
_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                87.180(5)
_cell_angle_beta                 82.622(5)
_cell_angle_gamma                66.706(5)
_cell_formula_units_Z            4
_cell_length_a                   8.7067(4)
_cell_length_b                   10.8208(6)
_cell_length_c                   19.7480(13)
_cell_measurement_reflns_used    5504
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      34.6758
_cell_measurement_theta_min      4.5899
_cell_volume                     1694.72(18)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13877
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         4.60
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick needle'
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.936
_refine_diff_density_min         -0.815
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0948
_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^)+(0.0880P)^2^+17.2920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2391
_refine_ls_wR_factor_ref         0.2517
_reflns_number_gt                3799
_reflns_number_total             5942
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ds2009.cif
_cod_data_source_block           I
_cod_original_cell_volume        1694.72(17)
_cod_database_code               2223724
_cod_database_fobs_code          2223724