Methyl [8-(3,5-dimethylpyrazol-1-ylmethyl)-4-methyl-2-oxo-2<i>H</i>-chromen-7-yloxy]acetate 0.19-hydrate
Thamotharan, S.; Parthasarathi, V.; Shinge, Prashant S.; Badami, Bharati; Ravikumar, K.; Acta Crystallographica Section E 60 (2004) o1213–o1214; doi:10.1107/S1600536804014151

data_2203877
_publ_section_title
;Methyl
 [8-(3,5-dimethylpyrazol-1-ylmethyl)-4-methyl-2-oxo-2<i>H</i>-chromen-7-yloxy]acetate
 0.19-hydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1213
_journal_page_last               o1214
_journal_paper_doi               10.1107/S1600536804014151
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C19 H20 N2 O5, 0.19H2 O'
_chemical_formula_moiety         'C19 H20 N2 O5, 0.19H2 O'
_chemical_formula_sum            'C19 H20.38 N2 O5.19'
_chemical_formula_weight         359.79
_chemical_melting_point          423
_chemical_name_systematic
;
Methyl [8-(3,5-dimethylpyrazol-1-ylmethyl)-4-methyl-2-oxo-2H-chromen-7-
yloxy]acetate 0.19-hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.281(2)
_cell_angle_beta                 108.032(2)
_cell_angle_gamma                108.383(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8151(9)
_cell_length_b                   10.6692(11)
_cell_length_c                   10.9050(11)
_cell_measurement_reflns_used    1506
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     900.79(16)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.833
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5544
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3630
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0818P)^2^+0.1112P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                2476
_reflns_number_total             3630
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6320.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-21
;
_cod_database_code               2203877
_cod_database_fobs_code          2203877