2-(2-Chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid
Jia, Guo-Kai; Yuan, Lin; Zhang, Min; Yuan, Xian-You; Acta Crystallographica Section E 68 (2012) o2037–; doi:10.1107/S1600536812025019

data_2235446
_publ_section_title
;
 2-(2-Chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid
;
_journal_coeditor_code           HB6799
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2037
_journal_paper_doi               10.1107/S1600536812025019
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H13 Cl O4'
_chemical_formula_moiety         'C12 H13 Cl O4'
_chemical_formula_sum            'C12 H13 Cl O4'
_chemical_formula_weight         256.67
_chemical_name_systematic
;
2-(2-Chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid
;
_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                 102.145(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4452(3)
_cell_length_b                   13.9413(5)
_cell_length_c                   9.37059(18)
_cell_measurement_reflns_used    5864
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      66.99
_cell_measurement_theta_min      4.79
_cell_volume                     1206.29(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2006)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2006)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5864
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         4.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.833
_exptl_absorpt_correction_T_max  0.5619
_exptl_absorpt_correction_T_min  0.3557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlisPro; Agilent, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0395P)^2^+0.6772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                1902
_reflns_number_total             2089
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6799.cif
_cod_data_source_block           I
_cod_original_cell_volume        1206.28(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235446
_cod_database_fobs_code          2235446