1-[(2<i>RS</i>,3<i>RS</i>)-4-Acetyl-2-hydroxy-3-(5-methoxy-4-methyl-3-phenylpyrazol-1-ylamino)-2,5-dimethyl-2,3-dihydrofuran-3-yl]ethanone
Angela Celli; Donato Donati; Fabio Ponticelli; Acta Crystallographica Section E 59 (2003) o1170–o1172; doi:10.1107/S1600536803015514

data_2202893
_publ_section_title
1-[(2<i>RS</i>,3<i>RS</i>)-4-Acetyl-2-hydroxy-3-(5-methoxy-4-methyl-3-phenylpyrazol-1-ylamino)-2,5-dimethyl-2,3-dihydrofuran-3-yl]ethanone
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1170
_journal_page_last               o1172
_journal_paper_doi               10.1107/S1600536803015514
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C21 H25 N3 O5'
_chemical_formula_moiety         'C21 H25 N3 O5'
_chemical_formula_sum            'C21 H25 N3 O5'
_chemical_formula_weight         399.44
_chemical_melting_point          387
_chemical_name_systematic
;
1-[(2RS,3RS)-4-Acetyl-2-hydroxy-3-(5-methoxy-4-methyl-3-phenylpyrazol-1-
ylamino)-2,5-dimethyl-2,3-dihydro-furan-3-yl]ethanone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.339(3)
_cell_length_b                   7.444(2)
_cell_length_c                   24.546(4)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38
_cell_measurement_theta_min      4
_cell_volume                     2053.6(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            4895
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.059P)^2^+0.0883P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                1988
_reflns_number_total             3612
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6034.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202893
_cod_database_fobs_code          2202893