Crystal structure of 4-(4-methoxyphenoxy)benzaldehyde
Schäfer, Andreas; Iovkova-Berends, Ljuba; Gilke, Stefan; Kossmann, Paul; Preut, Hans; Hiersemann, Martin; Acta Crystallographica Section E 71 (2015) o1021–; doi:10.1107/S2056989015022707

data_2241386
_publ_section_title
;
 Crystal structure of 4-(4-methoxyphenoxy)benzaldehyde
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1021
_journal_paper_doi               10.1107/S2056989015022707
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C14 H12 O3'
_chemical_formula_moiety         'C14 H12 O3'
_chemical_formula_sum            'C14 H12 O3'
_chemical_formula_weight         228.24
_chemical_melting_point_gt       323
_chemical_melting_point_lt       325
_chemical_name_systematic
;
4-(4-Methoxyphenoxy)benzaldehyde
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 103.769(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1297(7)
_cell_length_b                   7.6581(4)
_cell_length_c                   12.3577(7)
_cell_measurement_reflns_used    10396
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.009
_cell_measurement_theta_min      3.155
_cell_volume                     1114.93(11)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
<i>SHELXP2014</i> (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013   (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2 CCD'
_diffrn_measurement_method       '\w und \y scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10049
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.995
_diffrn_reflns_theta_min         3.173
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.2707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                2551
_reflns_number_total             2967
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk5411sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1114.92(11)
_cod_database_code               2241386
_cod_database_fobs_code          2241386
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.972
_shelx_hkl_checksum              23249
_shelx_res_checksum              52245
_shelxl_version_number           2.013