Weak C—H···O hydrogen bonds in anisaldehyde, salicylaldehyde and cinnamaldehyde
Kirchner, Michael T.; Bläser, Dieter; Boese, Roland; Thakur, Tejender S.; Desiraju, Gautam R.; Acta Crystallographica Section C 67 (2011) o387–o390; doi:10.1107/S0108270111035840

data_2018250
_publ_section_title
;
 Weak C---H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonds in anisaldehyde,
 salicylaldehyde and cinnamaldehyde
;
_journal_coeditor_code           FG3222
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o387
_journal_page_last               o390
_journal_paper_doi               10.1107/S0108270111035840
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C7 H6 O2'
_chemical_formula_moiety         'C7 H6 O2'
_chemical_formula_sum            'C7 H6 O2'
_chemical_formula_weight         122.12
_chemical_name_common            Salicylylaldehyde
_chemical_name_systematic
;
2-hydroxybenzaldehyde
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.262(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3945(3)
_cell_length_b                   13.8939(9)
_cell_length_c                   6.9172(4)
_cell_measurement_reflns_used    1182
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      24.35
_cell_measurement_theta_min      2.94
_cell_volume                     598.17(6)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'APEX2 [or SAINT?] (Bruker, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'APEX2 (Bruker, 2006)'
_diffrn_ambient_temperature      233(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.641
_diffrn_measurement_device_type
'Siemens SMART three-axis goniometer with APEXII area-detector system'
_diffrn_measurement_method
'Data collection strategy APEX2/COSMO with chi = 0'
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            8643
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         36.24
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0573
_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^)+(0.1022P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                1002
_reflns_number_total             1853
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3222.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018250
_cod_database_fobs_code          2018250