(<i>E</i>)-3-(2<i>H</i>-1,3-Benzodioxol-5-yl)-1-(7-hydroxy-5-methoxy-2,2-dimethylchroman-8-yl)prop-2-en-1-one
Ahmad, Farediah; Hashim, Nur Athirah; Basar, Norazah; Awang, Khalijah; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) o2301–; doi:10.1107/S1600536811031321

data_2231495
_publ_section_title
;
 (<i>E</i>)-3-(2<i>H</i>-1,3-Benzodioxol-5-yl)-1-(7-hydroxy-5-methoxy-2,2-dimethylchroman-8-yl)prop-2-en-1-one
;
_journal_coeditor_code           HB6346
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2301
_journal_paper_doi               10.1107/S1600536811031321
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H22 O6'
_chemical_formula_moiety         'C22 H22 O6'
_chemical_formula_sum            'C22 H22 O6'
_chemical_formula_weight         382.40
_chemical_name_systematic
;
(<i>E</i>)-3-(2<i>H</i>-1,3-benzodioxol-5-yl)-1-(7-hydroxy-5-methoxy-
2,2-dimethylchroman-8-yl)prop-2-en-1-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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.8660(10)
_cell_angle_beta                 90.1200(10)
_cell_angle_gamma                109.8820(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4531(7)
_cell_length_b                   10.4462(8)
_cell_length_c                   10.8426(8)
_cell_measurement_reflns_used    3990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.30
_cell_volume                     908.55(12)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8722
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'yellow orange'
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4141
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+0.3083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                3554
_reflns_number_total             4141
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6346.cif
_cod_data_source_block           I
_cod_database_code               2231495
_cod_database_fobs_code          2231495