11-(3-Chloro-2-hydroxypropoxy)-2,3,9-trimethoxychromeno[3,4-<i>b</i>]chromen-12(6<i>H</i>)-one
Sangthong, Supranee; Teerawatananond, Thapong; Phurut, Chuttree; Ngamrojanavanich, Nattaya; Muangsin, Nongnuj; Acta Crystallographica Section E 65 (2009) o1372–; doi:10.1107/S1600536809018595

data_2222114
_publ_section_title
11-(3-Chloro-2-hydroxypropoxy)-2,3,9-trimethoxychromeno[3,4-<i>b</i>]chromen-12(6<i>H</i>)-one
_journal_coeditor_code           NG2583
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1372
_journal_paper_doi               10.1107/S1600536809018595
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C22 H21 Cl O8'
_chemical_formula_moiety         'C22 H21 Cl O8'
_chemical_formula_sum            'C22 H21 Cl O8'
_chemical_formula_weight         448.84
_chemical_name_systematic
;
11-(3-Chloro-2-hydroxypropoxy)-2,3,9-trimethoxychromeno[3,4-<i>b</i>]chromen-
12(6<i>H</i>)-one
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                76.901(3)
_cell_angle_beta                 86.991(3)
_cell_angle_gamma                74.455(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1534(4)
_cell_length_b                   11.7904(6)
_cell_length_c                   12.7661(7)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      1.64
_cell_volume                     1010.30(10)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_source         Mo
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14308
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.913
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4517
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1402P)^2^+1.0019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2679
_reflns_number_gt                2879
_reflns_number_total             4517
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2583.cif
_cod_data_source_block           I
_cod_original_cell_volume        1010.30(9)
_cod_database_code               2222114
_cod_database_fobs_code          2222114