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_2018251
_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          'C9 H8 O'
_chemical_formula_moiety         'C9 H8 O'
_chemical_formula_sum            'C9 H8 O'
_chemical_formula_weight         132.15
_chemical_name_common            cinnamaldehyde
_chemical_name_systematic
;
(2<i>E</i>)-3-phenylprop-2-enal
;
_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                 94.282(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9626(2)
_cell_length_b                   12.9977(3)
_cell_length_c                   9.2522(2)
_cell_measurement_reflns_used    3800
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      31.15
_cell_measurement_theta_min      2.21
_cell_volume                     715.04(3)
_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      173(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.725
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7349
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         31.83
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.170
_refine_ls_extinction_coef       0.014(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0531P)^2^+0.1822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                1648
_reflns_number_total             1775
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3222.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018251
_cod_database_fobs_code          2018251