6-Chloro-7-methyl-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
Ishikawa, Yoshinobu; Acta Crystallographica Section E 70 (2014) o804–; doi:10.1107/S1600536814014226

data_2239701
_publ_section_title
;
 6-Chloro-7-methyl-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o804
_journal_paper_doi               10.1107/S1600536814014226
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C11 H7 Cl O3'
_chemical_formula_moiety         'C11 H7 Cl O3'
_chemical_formula_sum            'C11 H7 Cl O3'
_chemical_formula_weight         222.63
_chemical_name_systematic
;
6-Chloro-7-methyl-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                81.83(7)
_cell_angle_beta                 88.82(7)
_cell_angle_gamma                87.04(12)
_cell_formula_units_Z            2
_cell_length_a                   3.824(6)
_cell_length_b                   6.111(9)
_cell_length_c                   19.962(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.47
_cell_measurement_theta_min      15.12
_cell_volume                     461.1(10)
_computing_cell_refinement
'<i>WinAFC Diffractometer Control Software</i> (Rigaku, 1999)'
_computing_data_collection
'<i>WinAFC Diffractometer Control Software</i> (Rigaku, 1999)'
_computing_data_reduction
'<i>WinAFC Diffractometer Control Software</i> (Rigaku, 1999)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2008 (Burla <i>et al.</i>, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            2677
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        -0.310
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             228.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2092
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.2265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                1784
_reflns_number_total             2092
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            tk5320sup1.cif
_cod_data_source_block           I
_cod_database_code               2239701
_cod_database_fobs_code          2239701