Synthesis, optical properties, and acid-base indicating performance of novel ketene hydroxybenzylidene nopinone derivatives
Yang, Jinlai; Xu, Xu; Yang, Yiqin; Rui, Jian; Zhang, Yan; Kuang, Hongbo; Wang, Shifa; Wu, Liangru; RSC Adv.  (2016) –; doi:10.1039/C6RA20809F

data_7227085
_publ_section_title
;
 Synthesis, optical properties, and acid-base indicating performance of
 novel ketene hydroxybenzylidene nopinone derivatives
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA20809F
_journal_year                    2016
_chemical_formula_sum            'C16 H18 O2'
_chemical_formula_weight         242.32
_chemical_name_systematic        3-(2'-hydroxybenzylidene)nopinone
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-18 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.938(4)
_cell_length_b                   11.742(5)
_cell_length_c                   12.745(6)
_cell_measurement_temperature    299(2)
_cell_volume                     1337.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12714
_diffrn_reflns_theta_full        29.40
_diffrn_reflns_theta_max         29.40
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.078
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             520
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2.2(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0812P)^2^+0.0873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                3190
_reflns_number_total             3703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra20809f2.cif
_cod_data_source_block           xhj
_cod_depositor_comments
;

2018-02-05
Z value and formula changed from original absurd values
                 miguel
;
_cod_original_cell_volume        1337.7(10)
_cod_original_formula_sum        'C2.37 H2.67 N0 O0.30'
_cod_original_formula_units_Z    27
_cod_original_formula_weight     35.90
_cod_database_code               7227085