Electron density studies on hydrogen bonding in two chromone derivatives
Małecka, Magdalena; Checińska, Lilianna; Rybarczyk-Pirek, Agnieszka; Morgenroth, Wolfgang; Paulmann, Carsten; Acta Crystallographica Section B 66 (2010) 687–695; doi:10.1107/S0108768110040875

data_2104870
_publ_section_title
;
 Electron density studies on hydrogen bonding in two chromone
 derivatives
;
_journal_coeditor_code           SN5099
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              687
_journal_page_last               695
_journal_paper_doi               10.1107/S0108768110040875
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C17 H13 N O3'
_chemical_formula_sum            'C17 H13 N O3'
_chemical_formula_weight         279.28
_chemical_name_systematic
;
3-(Methylamino-phenyl-methylene)chroman-2,4-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.576(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.292(2)
_cell_length_b                   14.145(2)
_cell_length_c                   11.012(2)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.03
_cell_measurement_theta_min      1.98
_cell_volume                     1355.0(4)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'MarCCD (Paulmann & Morgenroth, 2006)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'MarCCD detector'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6000
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            117495
_diffrn_reflns_theta_full        45.03
_diffrn_reflns_theta_max         45.03
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ball
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.985
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         16349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.027
_refine_ls_R_factor_gt           0.025
_refine_ls_R_Fsqd_factor         0.043
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.053
_reflns_number_gt                16260
_reflns_number_total             17962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sn5099.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Marking atoms 'H(33A)', 'H(33B)', 'H(33C)' and 'H(33D)', 'H(33E)', 'H(33F)'
 as belonging to disorder groups '1' and '2' respectively after consulting
 the original publication.

 Antanas Vaitkus,
 2017-10-22
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2104870
_cod_database_fobs_code          2104870