Substituent and Solvent Effects on Intermolecular Interactions in Crystals ofN-Acylhydrazone Derivatives: Single-Crystal X-ray, Solid-State NMR, and Computational Studies
Mazur, Liliana; Jarzembska, Katarzyna N.; Kamiński, Radosław; Woźniak, Krzysztof; Pindelska, Edyta; Zielińska-Pisklak, Monika; Crystal Growth & Design 14 (2014) 2263–; doi:10.1021/cg401866x

data_4510544
_publ_section_title
;
 Substituent and Solvent Effects on Intermolecular Interactions in
 Crystals ofN-Acylhydrazone Derivatives: Single-Crystal X-ray, Solid-State
 NMR, and Computational Studies
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2263
_journal_paper_doi               10.1021/cg401866x
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C13 H11 N3 O, H2 O'
_chemical_formula_sum            'C13 H13 N3 O2'
_chemical_formula_weight         243.26
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.978(1)
_cell_length_b                   11.921(2)
_cell_length_c                   29.198(6)
_cell_measurement_temperature    90
_cell_volume                     2428.8(7)
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device
;
Bruker AXS Kappa APEX II Ultra diffractometer
;
_diffrn_measurement_device_type  'APEX II CCD detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            119023
_diffrn_reflns_theta_full        53.23
_diffrn_reflns_theta_max         53.303
_diffrn_reflns_theta_min         2.790
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.6951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Agilent Technologies (2013). CRYSALIS PRO.
  Yarnton, Oxfordshire, England, UK
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.360
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     215
_refine_ls_number_reflns         10443
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0305
_refine_ls_wR_factor_ref         0.0305
_reflns_number_gt                10443
_reflns_number_total             14445
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cg401866x_si_005.cif
_cod_data_source_block           3xH2O
_cod_depositor_comments
'Adding full bibliography for 4510538--4510545.cif.'
_cod_original_cell_volume        2429.0(8)
_cod_database_code               4510544