The crystal structure of (E)-2-(4-((4-fluorobenzyl)oxy)styryl)-4,6-dimethoxybenzaldehyde, C24H21FO4
Zhang, Min; Lin, Jin-Yuan; Liu, Jing; Ruan, Ban-Feng; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1059–1061; doi:10.1515/ncrs-2020-0168

data_8105377
_publ_section_title
;
 The crystal structure of
 (E)-2-(4-((4-fluorobenzyl)oxy)styryl)-4,6-dimethoxybenzaldehyde,
 C24H21FO4
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1059
_journal_page_last               1061
_journal_paper_doi               10.1515/ncrs-2020-0168
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C24 H21 F O4'
_chemical_formula_sum            'C24 H21 F O4'
_chemical_formula_weight         392.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.977(6)
_cell_angle_beta                 92.867(6)
_cell_angle_gamma                97.501(6)
_cell_formula_units_Z            2
_cell_length_a                   6.9734(5)
_cell_length_b                   9.0402(7)
_cell_length_c                   16.0963(12)
_cell_measurement_reflns_used    1918
_cell_measurement_temperature    293.2(4)
_cell_measurement_theta_max      27.7130
_cell_measurement_theta_min      3.8600
_cell_volume                     991.15(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.2(4)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.8689
_diffrn_measurement_details
;
  1 omega -102.00  -77.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  178.0000  -90.0000 25

  2 omega  -10.00   25.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -99.0000  120.0000 35

  3 omega  -45.00   53.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -77.0000 -120.0000 98

  4 omega   40.00   67.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  178.0000  -90.0000 27

  5 omega   65.00   91.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   57.0000  -90.0000 26

  6 omega   -3.00   96.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   38.0000   30.0000 99

  7 omega   -1.00   90.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   57.0000  120.0000 91
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0035135000
_diffrn_orient_matrix_UB_12      0.0632504000
_diffrn_orient_matrix_UB_13      0.0325150000
_diffrn_orient_matrix_UB_21      -0.0813020000
_diffrn_orient_matrix_UB_22      0.0224896000
_diffrn_orient_matrix_UB_23      -0.0204224000
_diffrn_orient_matrix_UB_31      -0.0629134000
_diffrn_orient_matrix_UB_32      -0.0439335000
_diffrn_orient_matrix_UB_33      0.0229472000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6688
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.48
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0488P)^2^+0.0883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                2598
_reflns_number_total             3898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2020-0168_suppl.cif
_cod_data_source_block           rbf_z32
_cod_original_cell_volume        991.14(12)
_cod_database_code               8105377
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C10(H10), C11(H11), C7(H7), C13(H13), C14(H14), C22(H22),
 C8(H8), C17(H17), C18(H18), C21(H21), C20(H20)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_olex2_date_sample_data_collection 2016-11-30
_olex2_submission_special_instructions 'No special instructions were received'