Crystal structure of (<i>E</i>)-4-hydroxy-6-methyl-3-{1-[2-(4-nitrophenyl)hydrazinylidene]ethyl}-2<i>H</i>-pyran-2-one
Kirandeep; Husain, Ahmad; Negi, Pooja; Kumar, Girijesh; Kataria, Ramesh; Acta Crystallographica Section E 73 (2017) 223–226; doi:10.1107/S2056989017000639

data_2242032
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-4-hydroxy-6-methyl-3-{1-[2-(4-nitrophenyl)hydrazinylidene]ethyl}-2<i>H</i>-pyran-2-one
;
_journal_coeditor_code           LH5834
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              223
_journal_page_last               226
_journal_paper_doi               10.1107/S2056989017000639
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C14 H13 N3 O5'
_chemical_formula_moiety         'C14 H13 N3 O5'
_chemical_formula_sum            'C14 H13 N3 O5'
_chemical_formula_weight         303.27
_chemical_name_systematic
(<i>E</i>)-4-Hydroxy-6-methyl-3-{1-[2-(4-nitrophenyl)hydrazin-1-ylidene]ethyl}-2<i>H</i>-pyran-2-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 95.196(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9633(3)
_cell_length_b                   19.5008(9)
_cell_length_c                   10.2031(5)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      30.31
_cell_measurement_theta_min      2.26
_cell_volume                     1379.78(11)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
X-SEED (Barbour 2001)
;
_computing_publication_material
;
publCIF (Westrip 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick 2008)
;
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_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  0.0282
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2696
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.988
_diffrn_reflns_theta_min         2.260
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2696
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0606P)^2^+0.3029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                2302
_reflns_number_total             2696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5834sup1.cif
_cod_data_source_block           I
_cod_database_code               2242032
_cod_database_fobs_code          2242032
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              41818
_shelx_res_checksum              95789