Crystal structure of 7-[(2<i>E</i>)-2-benzylidene-3-oxobutoxy]-4-methyl-2<i>H</i>-chromen-2-one
Caracelli, Ignez; Zukerman-Schpector, Julio; Moran, Paulo J. S.; de Paula, Bruno R. S.; Tiekink, Edward R. T.; Acta Crystallographica Section E 71 (2015) o222–o223; doi:10.1107/S2056989015003084

data_2240475
_publ_section_title
;
 Crystal structure of
 7-[(2<i>E</i>)-2-benzylidene-3-oxobutoxy]-4-methyl-2<i>H</i>-chromen-2-one
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o222
_journal_page_last               o223
_journal_paper_doi               10.1107/S2056989015003084
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C21 H18 O4'
_chemical_formula_moiety         'C21 H18 O4'
_chemical_formula_sum            'C21 H18 O4'
_chemical_formula_weight         334.36
_chemical_name_systematic
;
7-[(2<i>E</i>)-2-Benzylidene-3-oxobutoxy]-4-methyl-2<i>H</i>-chromen-2-one
;
_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-2014/6
_cell_angle_alpha                86.293(3)
_cell_angle_beta                 84.328(2)
_cell_angle_gamma                86.816(2)
_cell_formula_units_Z            4
_cell_length_a                   9.7755(8)
_cell_length_b                   12.3986(10)
_cell_length_c                   14.1827(11)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.66
_cell_volume                     1704.9(2)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), <i>QMOL</i> (Gans & Shalloway,
2001) and
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
MarvinSketch (ChemAxon, 2010) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2014 (Burla <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18494
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.475
_diffrn_reflns_theta_min         1.445
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       slab
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.524
_exptl_crystal_size_mid          0.379
_exptl_crystal_size_min          0.331
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.195
_refine_ls_extinction_coef       0.0232(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0611P)^2^+0.3298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                5296
_reflns_number_total             6263
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7368sup1.cif
_cod_data_source_block           I
_cod_database_code               2240475
_cod_database_fobs_code          2240475
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.971
_shelx_hkl_checksum              77733
_shelx_res_checksum              46051
_shelxl_version_number           2014/6