2-{3-[2-(4-Hydroxyphenyl)vinyl]-5,5-dimethylcyclohex-2-en-1-ylidene}malononitrile
Kolev, Tsonko; Glavcheva, Zornitza; Yancheva, Denitsa; Schürmann, Markus; Kleb, Dirk-Christian; Preut, Hans; Bleckmann, Paul; Acta Crystallographica Section E 57 (2001) o561–o562; doi:10.1107/S1600536801008480

data_2200372
_publ_section_title
2-{3-[2-(4-Hydroxyphenyl)vinyl]-5,5-dimethylcyclohex-2-en-1-ylidene}malononitrile
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o561
_journal_page_last               o562
_journal_paper_doi               10.1107/S1600536801008480
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C19 H18 N2 O'
_chemical_formula_moiety         'C19 H18 N2 O'
_chemical_formula_sum            'C19 H18 N2 O'
_chemical_formula_weight         290.35
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4413(3)
_cell_length_b                   10.9988(3)
_cell_length_c                   9.5699(2)
_cell_measurement_reflns_used    10060
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1625.31(6)
_computing_cell_refinement
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO and SCALEPACK
;
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL97 and PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measured_fraction_theta_full .977
_diffrn_measured_fraction_theta_max .977
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
201 frames via \w-rotation (\D\w=1%) and two times 20 s per frame
(two sets at different \k-angles)
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .032
_diffrn_reflns_av_sigmaI/netI    .0428
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1921
_diffrn_reflns_theta_full        27.4
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .07
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .23
_refine_diff_density_max         .12
_refine_diff_density_min         -.11
_refine_ls_extinction_coef       .017(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .99
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         1921
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .99
_refine_ls_R_factor_all          .077
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0555P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .095
_reflns_number_gt                1302
_reflns_number_total             1921
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6027.cif
_cod_data_source_block           I
_cod_database_code               2200372
_cod_database_fobs_code          2200372