3-(3,4,5-Trimethoxyphenyl)-1<i>H</i>-isochromen-1-one
Ghulam Qadeer; Nasim Hasan Rama; Muhammad Azaad Malik; Javeed Akhtar; Madeleine Helliwell; Acta Crystallographica Section E 63 (2007) o3447–o3447; doi:10.1107/S1600536807032783

data_2214733
_publ_contact_author_address
;
DEPARTMENT OF CHEMISTRY,
QUAID-I-AZAM UNIVERSITY,
ISLAMABAD 45320,
PAKISTAN
;
_publ_contact_author_email       nasimhrama@yahoo.com
_publ_contact_author_fax         92-51-2873869
_publ_contact_author_name        ' Nasim Hasan Rama'
_publ_contact_author_phone       92-51-2211034
_publ_section_title
;
 3-(3,4,5-Trimethoxyphenyl)-1<i>H</i>-isochromen-1-one
;
_journal_coeditor_code           HK2289
_journal_date_accepted           2007-07-05
_journal_date_recd_electronic    2007-07-04
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3447
_journal_page_last               o3447
_journal_paper_category          QO
_journal_paper_doi               10.1107/S1600536807032783
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H16 O5'
_chemical_formula_moiety         'C18 H16 O5'
_chemical_formula_sum            'C18 H16 O5'
_chemical_formula_weight         312.31
_chemical_melting_point          437.0(10)
_chemical_name_common            3-(3,4,5-Trimethoxyphenyl)isocoumarin
_chemical_name_systematic
;
 3-(3,4,5-trimethoxyphenyl)-1H-isochromen-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.592(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1496(11)
_cell_length_b                   12.8426(15)
_cell_length_c                   12.6835(14)
_cell_measurement_reflns_used    2460
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.28
_cell_volume                     1465.0(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8307
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0558P)^2^+0.0317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                2278
_reflns_number_total             2994
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2289.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214733
_cod_database_fobs_code          2214733