Crystal structure of 5-<i>O</i>-benzoyl-2,3-<i>O</i>-isopropylidene-<small>D</small>-ribono-1,4-lactone
Bortoluzzi, Adailton J.; Silveira, Gustavo P.; Sá, Marcus M.; Acta Crystallographica Section E 73 (2017) 407–409; doi:10.1107/S2056989017002043

data_2242220
_publ_section_title
;
 Crystal structure of
 5-<i>O</i>-benzoyl-2,3-<i>O</i>-isopropylidene-<small>D</small>-ribono-1,4-lactone
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              407
_journal_page_last               409
_journal_paper_doi               10.1107/S2056989017002043
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C15 H16 O6'
_chemical_formula_moiety         'C15 H16 O6'
_chemical_formula_sum            'C15 H16 O6'
_chemical_formula_weight         292.28
_chemical_melting_point_gt       371
_chemical_melting_point_lt       372
_chemical_name_systematic
;
5-<i>O</i>-Benzoyl-2,3-<i>O</i>-isopropylidene-<i>D</i>-ribono-1,4-lactone
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.75740(10)
_cell_length_b                   12.5703(3)
_cell_length_c                   20.1888(4)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      68.09
_cell_measurement_theta_min      4.14
_cell_volume                     1461.11(5)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2012 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12424
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.089
_diffrn_reflns_theta_min         4.143
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.095
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1078 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_coef       0.0059(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2012 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0440P)^2^+0.1285P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                2635
_reflns_number_total             2655
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2372sup1.cif
_cod_data_source_block           I
_cod_database_code               2242220
_cod_database_fobs_code          2242220
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.873
_shelx_hkl_checksum              54596
_shelx_res_checksum              72833
_shelxl_version_number           .000002012