<i>N</i>-{[3'-Formyl-2,2'-bis(methoxymethoxy)biphenyl-3-yl]methyl}formamide
Gao, Yu-Xing; Fang, Hua; Zeng, Qing-Le; Chen, Wei-Zhu; Zhao, Yu-Fen; Acta Crystallographica Section E 62 (2006) o1687–o1688; doi:10.1107/S1600536806011330

data_2208976
_publ_section_title
;
 <i>N</i>-{[3'-Formyl-2,2'-bis(methoxymethoxy)biphenyl-3-yl]methyl}formamide
;
_journal_coeditor_code           RZ2014
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1687
_journal_page_last               o1688
_journal_paper_doi               10.1107/S1600536806011330
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C19 H21 N O6'
_chemical_formula_moiety         'C19 H21 N O6'
_chemical_formula_sum            'C19 H21 N O6'
_chemical_formula_weight         359.37
_chemical_name_systematic
;
N-{[3'-Formyl-2,2'-bis(methoxymethoxy)biphenyl-3-yl]methyl}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           SHELXL97
_cell_angle_alpha                90.588(7)
_cell_angle_beta                 101.626(6)
_cell_angle_gamma                104.636(6)
_cell_formula_units_Z            2
_cell_length_a                   8.101(3)
_cell_length_b                   9.640(3)
_cell_length_c                   12.419(5)
_cell_measurement_reflns_used    1736
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.66
_cell_volume                     917.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and VIEWERPRO (Accelrys, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4642
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9894
_exptl_absorpt_correction_T_min  0.9548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0664
_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^)+(0.1084P)^2^+0.3792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                2485
_reflns_number_total             3178
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2014.cif
_cod_data_source_block           I
_cod_original_cell_volume        917.3(6)
_cod_database_code               2208976
_cod_database_fobs_code          2208976