Three isostructural solvates of a tetrahydrofurochromenone derivative
Sridhar, Balasubramanian; Nanubolu, Jagadeesh Babu; Ravikumar, Krishnan; Karthik, Govindaraju; Reddy, Basi Venkata Subba; Acta Crystallographica Section C 73 (2017) 407–413; doi:10.1107/S2053229617005940

data_2020798
_publ_section_title
;
 Three isostructural solvates of a tetrahydrofurochromenone derivative
;
_journal_coeditor_code           LG3203
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              407
_journal_page_last               413
_journal_paper_doi               10.1107/S2053229617005940
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C27 H21 Br O6, C6 H6'
_chemical_formula_moiety         'C27 H21 Br O6, C6 H6'
_chemical_formula_sum            'C33 H27 Br O6'
_chemical_formula_weight         599.45
_chemical_name_systematic
'Methyl 3a-acetyl-3-(4-bromophenyl)-4-oxo-1-phenyl-3,3a,4,9b-tetrahydro-1<i>H</i>-furo[3,4-<i>c</i>]chromene-1-carboxylate benzene monosolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
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_cell_formula_units_Z            2
_cell_length_a                   8.4269(6)
_cell_length_b                   12.4905(8)
_cell_length_c                   15.1415(10)
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_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      2.49
_cell_volume                     1418.22(17)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13730
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.778
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         4968
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.2175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                4034
_reflns_number_total             4968
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lg3203sup1.cif
_cod_data_source_block           Ia
_cod_database_code               2020798
_cod_database_fobs_code          2020798
_shelx_estimated_absorpt_t_min   0.764
_shelx_estimated_absorpt_t_max   0.877
_shelx_hkl_checksum              71860
_shelx_res_checksum              91947