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_2020799
_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, C7 H8'
_chemical_formula_moiety         'C27 H21 Br O6, C7 H8'
_chemical_formula_sum            'C34 H29 Br O6'
_chemical_formula_weight         613.48
_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 toluene 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
_cell_angle_alpha                67.4080(10)
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_cell_angle_gamma                85.4580(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3989(5)
_cell_length_b                   12.5415(7)
_cell_length_c                   15.2195(8)
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_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.50
_cell_volume                     1436.85(14)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0247
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_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13909
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.759
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5042
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+0.3104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                4218
_reflns_number_total             5042
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lg3203sup1.cif
_cod_data_source_block           Ib
_cod_database_code               2020799
_cod_database_fobs_code          2020799
_shelx_estimated_absorpt_t_min   0.809
_shelx_estimated_absorpt_t_max   0.891
_shelx_hkl_checksum              57340
_shelx_res_checksum              8085