Dimethyl 2,2'-[(4-oxo-2-phenyl-4<i>H</i>-chromene-5,7-diyl)dioxy]diacetate: a more densely packed polymorph
Nallasivam, Angannan; Nethaji, Munirathinam; Vembu, Nagarajan; Jaswant, Buckle; Sulochana, Nagarajan; Acta Crystallographica Section E 65 (2009) o312–o313; doi:10.1107/S1600536809001020

data_2220771
_publ_section_title
;
 Dimethyl
 2,2'-[(4-oxo-2-phenyl-4<i>H</i>-chromene-5,7-diyl)dioxy]diacetate: a
 more densely packed polymorph
;
_journal_coeditor_code           FB2129
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o312
_journal_page_last               o313
_journal_paper_doi               10.1107/S1600536809001020
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C21 H18 O8'
_chemical_formula_moiety         'C21 H18 O8'
_chemical_formula_sum            'C21 H18 O8'
_chemical_formula_weight         398.35
_chemical_melting_point_gt       411
_chemical_melting_point_lt       414
_chemical_name_common
;
2-(5-Methoxycarbonylmethoxy-4-oxo-2-phenyl-4H-chromen-7-yloxy)acetic acid
;
_chemical_name_systematic
;
Dimethyl 2,2'-[(4-oxo-2-phenyl-4<i>H</i>-chromene-5,7-diyl)dioxy]diacetate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           JANA2000
_cell_angle_alpha                84.232(3)
_cell_angle_beta                 88.775(4)
_cell_angle_gamma                82.982(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4290(15)
_cell_length_b                   9.2582(19)
_cell_length_c                   13.480(3)
_cell_measurement_reflns_used    574
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      1.54
_cell_volume                     915.5(3)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and JANA2000 (Pet\<r\'i\<cek <i>et al.</i>,  2000)'
_computing_structure_refinement
'JANA2000 (Pet\<r\'i\<cek <i>et al.</i>,  2000)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9755
_diffrn_reflns_theta_full        26.50
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_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.9627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    73
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.0183
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0004I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                2887
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_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fb2129.cif
_cod_data_source_block           I
_cod_database_code               2220771