3-(1-Chlorovinyl)-2,4,6-trimethoxybenzaldehyde
Panda, Atulya K.; Parthasarathy, M. R.; Errington, William; Acta Crystallographica Section C 57 (2001) 102–103; doi:10.1107/S0108270100014700

data_2011684
_publ_section_title
;
 3-(1-Chlorovinyl)-2,4,6-trimethoxybenzaldehyde
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              102
_journal_page_last               103
_journal_paper_doi               10.1107/S0108270100014700
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C12 H13 Cl O4'
_chemical_formula_sum            'C12 H13 Cl O4'
_chemical_formula_weight         256.67
_chemical_name_systematic
;
 2,4,6-Trimethoxy-3-(1-chlorovinyl)benzaldehyde
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.427(4)
_cell_angle_beta                 86.171(4)
_cell_angle_gamma                67.868(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0516(12)
_cell_length_b                   8.1214(12)
_cell_length_c                   9.9064(15)
_cell_measurement_reflns_used    2942
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      2.06
_cell_volume                     598.71(16)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full .945
_diffrn_measured_fraction_theta_max .945
_diffrn_measurement_device_type
'Siemens SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0291
_diffrn_reflns_av_sigmaI/netI    .0230
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3564
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .319
_exptl_absorpt_correction_T_max  .9217
_exptl_absorpt_correction_T_min  .8620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             268
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .26
_refine_diff_density_max         .473
_refine_diff_density_min         -.705
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          .0508
_refine_ls_R_factor_gt           .0464
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.3956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1369
_reflns_number_gt                2267
_reflns_number_total             2478
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1428.cif
_cod_data_source_block           II
_cod_original_cell_volume        598.71(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2011684