3-(2,5-Dimethylfuran-3-yl)-1<i>H</i>-pyrazol-5-ol–ethyl 3-(propan-2-ylidene)carbazate (1/1)
Shahani, Tara; Fun, Hoong-Kun; Ragavan, R. Venkat; Vijayakumar, V.; Sarveswari, S.; Acta Crystallographica Section E 66 (2010) o3020–o3021; doi:10.1107/S1600536810043886

data_2227578
_publ_section_title
;
 3-(2,5-Dimethylfuran-3-yl)-1<i>H</i>-pyrazol-5-ol--ethyl
 3-(propan-2-ylidene)carbazate (1/1)
;
_journal_coeditor_code           HB5696
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3020
_journal_page_last               o3021
_journal_paper_doi               10.1107/S1600536810043886
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C6 H12 N2 O2, C9 H10 N2 O2'
_chemical_formula_moiety         'C6 H12 N2 O2, C9 H10 N2 O2'
_chemical_formula_sum            'C15 H22 N4 O4'
_chemical_formula_weight         322.37
_chemical_name_systematic
;
3-(2,5-Dimethylfuran-3-yl)-1<i>H</i>-pyrazol-5-ol--ethyl
3-(propan-2-ylidene)carbazate (1/1)
;
_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                107.293(4)
_cell_angle_beta                 100.354(5)
_cell_angle_gamma                108.346(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6988(17)
_cell_length_b                   9.4830(19)
_cell_length_c                   11.837(4)
_cell_measurement_reflns_used    7782
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.67
_cell_measurement_theta_min      2.59
_cell_volume                     843.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD'
_diffrn_measurement_method       '\f and \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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13322
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_correction_T_min  0.9635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.2939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                2911
_reflns_number_total             3264
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5696.cif
_cod_data_source_block           I
_cod_original_cell_volume        843.7(3)
_cod_database_code               2227578
_cod_database_fobs_code          2227578